N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzamide;N-(azepan-1-yl)-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzamide;N,N-diethyl-4-[(3-hydroxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide;N,N-diethyl-4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide;4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-N,N-dimethylbenzamide

C140H183N17O10 — CID 159778431

IUPACN-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzamide;N-(azepan-1-yl)-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzamide;N,N-diethyl-4-[(3-hydroxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide;N,N-diethyl-4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide;4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-N,N-dimethylbenzamide
SMILESC=CCN1C2CCC1CN(C(c1ccc(C(=O)N(C)C)cc1)c1cccc(OC)c1)C2.C=CCN1C2CCC1CN(C(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(O)c1)C2.C=CCN1C2CCC1CN(C(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1)C2.C=CCN1CC2CCC(C1)N2C(c1ccc(C(=O)NN2CCCCCC2)cc1)c1cccc(O)c1.C=CCN1CC2CCC(C1)N2C(c1ccc(C(=O)NN2CCCCCC2)cc1)c1cccc(OC)c1
InChIInChI=1S/C30H40N4O2.C29H38N4O2.C28H37N3O2.C27H35N3O2.C26H33N3O2/c1-3-17-32-21-26-15-16-27(22-32)34(26)29(25-9-8-10-28(20-25)36-2)23-11-13-24(14-12-23)30(35)31-33-18-6-4-5-7-19-33;1-2-16-31-20-25-14-15-26(21-31)33(25)28(24-8-7-9-27(34)19-24)22-10-12-23(13-11-22)29(35)30-32-17-5-3-4-6-18-32;1-5-17-31-24-15-16-25(31)20-30(19-24)27(23-9-8-10-26(18-23)33-4)21-11-13-22(14-12-21)28(32)29(6-2)7-3;1-4-16-30-23-14-15-24(30)19-29(18-23)26(22-8-7-9-25(31)17-22)20-10-12-21(13-11-20)27(32)28(5-2)6-3;1-5-15-29-22-13-14-23(29)18-28(17-22)25(21-7-6-8-24(16-21)31-4)19-9-11-20(12-10-19)26(30)27(2)3/h3,8-14,20,26-27,29H,1,4-7,15-19,21-22H2,2H3,(H,31,35);2,7-13,19,25-26,28,34H,1,3-6,14-18,20-21H2,(H,30,35);5,8-14,18,24-25,27H,1,6-7,15-17,19-20H2,2-4H3;4,7-13,17,23-24,26,31H,1,5-6,14-16,18-19H2,2-3H3;5-12,16,22-23,25H,1,13-15,17-18H2,2-4H3
InChIKeyNHASYOXTMNHMBP-UHFFFAOYSA-N
MW2264.11 g/mol
LogP21.70
Rot. Bonds39

About N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzamide;N-(azepan-1-yl)-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzamide;N,N-diethyl-4-[(3-hydroxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide;N,N-diethyl-4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide;4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-N,N-dimethylbenzamide

N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzamide;N-(azepan-1-yl)-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzamide;N,N-diethyl-4-[(3-hydroxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide;N,N-diethyl-4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide;4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-N,N-dimethylbenzamide (PubChem CID 159778431) has the molecular formula C140H183N17O10 and a molecular weight of 2264.11 g/mol. Its IUPAC name is N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzamide;N-(azepan-1-yl)-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzamide;N,N-diethyl-4-[(3-hydroxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide;N,N-diethyl-4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide;4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound NameN-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzamide;N-(azepan-1-yl)-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzamide;N,N-diethyl-4-[(3-hydroxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide;N,N-diethyl-4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide;4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-N,N-dimethylbenzamide
PubChem CID159778431
Molecular FormulaC140H183N17O10
Molecular Weight2264.11 g/mol
Exact Mass2262.43
IUPAC NameN-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzamide;N-(azepan-1-yl)-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzamide;N,N-diethyl-4-[(3-hydroxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide;N,N-diethyl-4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide;4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-N,N-dimethylbenzamide
SMILESC=CCN1C2CCC1CN(C(c1ccc(C(=O)N(C)C)cc1)c1cccc(OC)c1)C2.C=CCN1C2CCC1CN(C(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(O)c1)C2.C=CCN1C2CCC1CN(C(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1)C2.C=CCN1CC2CCC(C1)N2C(c1ccc(C(=O)NN2CCCCCC2)cc1)c1cccc(O)c1.C=CCN1CC2CCC(C1)N2C(c1ccc(C(=O)NN2CCCCCC2)cc1)c1cccc(OC)c1
InChIInChI=1S/C30H40N4O2.C29H38N4O2.C28H37N3O2.C27H35N3O2.C26H33N3O2/c1-3-17-32-21-26-15-16-27(22-32)34(26)29(25-9-8-10-28(20-25)36-2)23-11-13-24(14-12-23)30(35)31-33-18-6-4-5-7-19-33;1-2-16-31-20-25-14-15-26(21-31)33(25)28(24-8-7-9-27(34)19-24)22-10-12-23(13-11-22)29(35)30-32-17-5-3-4-6-18-32;1-5-17-31-24-15-16-25(31)20-30(19-24)27(23-9-8-10-26(18-23)33-4)21-11-13-22(14-12-21)28(32)29(6-2)7-3;1-4-16-30-23-14-15-24(30)19-29(18-23)26(22-8-7-9-25(31)17-22)20-10-12-21(13-11-20)27(32)28(5-2)6-3;1-5-15-29-22-13-14-23(29)18-28(17-22)25(21-7-6-8-24(16-21)31-4)19-9-11-20(12-10-19)26(30)27(2)3/h3,8-14,20,26-27,29H,1,4-7,15-19,21-22H2,2H3,(H,31,35);2,7-13,19,25-26,28,34H,1,3-6,14-18,20-21H2,(H,30,35);5,8-14,18,24-25,27H,1,6-7,15-17,19-20H2,2-4H3;4,7-13,17,23-24,26,31H,1,5-6,14-16,18-19H2,2-3H3;5-12,16,22-23,25H,1,13-15,17-18H2,2-4H3
InChIKeyNHASYOXTMNHMBP-UHFFFAOYSA-N
XLogP21.70
TPSA226.16 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds39
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002264.11
LogP ≤ 521.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzamide;N-(azepan-1-yl)-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzamide;N,N-diethyl-4-[(3-hydroxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide;N,N-diethyl-4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide;4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-N,N-dimethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzamide;N-(azepan-1-yl)-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzamide;N,N-diethyl-4-[(3-hydroxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide;N,N-diethyl-4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide;4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-N,N-dimethylbenzamide?
The IUPAC name of N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzamide;N-(azepan-1-yl)-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzamide;N,N-diethyl-4-[(3-hydroxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide;N,N-diethyl-4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide;4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-N,N-dimethylbenzamide (CID 159778431) is N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzamide;N-(azepan-1-yl)-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzamide;N,N-diethyl-4-[(3-hydroxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide;N,N-diethyl-4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide;4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzamide;N-(azepan-1-yl)-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzamide;N,N-diethyl-4-[(3-hydroxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide;N,N-diethyl-4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide;4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-N,N-dimethylbenzamide?
The canonical SMILES for N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzamide;N-(azepan-1-yl)-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzamide;N,N-diethyl-4-[(3-hydroxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide;N,N-diethyl-4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide;4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-N,N-dimethylbenzamide is C=CCN1C2CCC1CN(C(c1ccc(C(=O)N(C)C)cc1)c1cccc(OC)c1)C2.C=CCN1C2CCC1CN(C(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(O)c1)C2.C=CCN1C2CCC1CN(C(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1)C2.C=CCN1CC2CCC(C1)N2C(c1ccc(C(=O)NN2CCCCCC2)cc1)c1cccc(O)c1.C=CCN1CC2CCC(C1)N2C(c1ccc(C(=O)NN2CCCCCC2)cc1)c1cccc(OC)c1.
What is the InChIKey of N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzamide;N-(azepan-1-yl)-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzamide;N,N-diethyl-4-[(3-hydroxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide;N,N-diethyl-4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide;4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-N,N-dimethylbenzamide?
The InChIKey is NHASYOXTMNHMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O2.C29H38N4O2.C28H37N3O2.C27H35N3O2.C26H33N3O2/c1-3-17-32-21-26-15-16-27(22-32)34(26)29(25-9-8-10-28(20-25)36-2)23-11-13-24(14-12-23)30(35)31-33-18-6-4-5-7-19-33;1-2-16-31-20-25-14-15-26(21-31)33(25)28(24-8-7-9-27(34)19-24)22-10-12-23(13-11-22)29(35)30-32-17-5-3-4-6-18-32;1-5-17-31-24-15-16-25(31)20-30(19-24)27(23-9-8-10-26(18-23)33-4)21-11-13-22(14-12-21)28(32)29(6-2)7-3;1-4-16-30-23-14-15-24(30)19-29(18-23)26(22-8-7-9-25(31)17-22)20-10-12-21(13-11-20)27(32)28(5-2)6-3;1-5-15-29-22-13-14-23(29)18-28(17-22)25(21-7-6-8-24(16-21)31-4)19-9-11-20(12-10-19)26(30)27(2)3/h3,8-14,20,26-27,29H,1,4-7,15-19,21-22H2,2H3,(H,31,35);2,7-13,19,25-26,28,34H,1,3-6,14-18,20-21H2,(H,30,35);5,8-14,18,24-25,27H,1,6-7,15-17,19-20H2,2-4H3;4,7-13,17,23-24,26,31H,1,5-6,14-16,18-19H2,2-3H3;5-12,16,22-23,25H,1,13-15,17-18H2,2-4H3.
What are the key properties of N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzamide;N-(azepan-1-yl)-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzamide;N,N-diethyl-4-[(3-hydroxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide;N,N-diethyl-4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide;4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-N,N-dimethylbenzamide?
N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzamide;N-(azepan-1-yl)-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzamide;N,N-diethyl-4-[(3-hydroxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide;N,N-diethyl-4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide;4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-N,N-dimethylbenzamide has a molecular weight of 2264.11 g/mol, XLogP of 21.70, 39 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzamide;N-(azepan-1-yl)-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzamide;N,N-diethyl-4-[(3-hydroxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide;N,N-diethyl-4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide;4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 159778431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).