N-(1-benzylpiperidin-4-yl)-3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide

C31H34N4O3 — CID 20851843

IUPACN-(1-benzylpiperidin-4-yl)-3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide
SMILESCc1ccc2c(c1)C1CC(C)(O2)N(c2cccc(C(=O)NC3CCN(Cc4ccccc4)CC3)c2)C(=O)N1
InChIInChI=1S/C31H34N4O3/c1-21-11-12-28-26(17-21)27-19-31(2,38-28)35(30(37)33-27)25-10-6-9-23(18-25)29(36)32-24-13-15-34(16-14-24)20-22-7-4-3-5-8-22/h3-12,17-18,24,27H,13-16,19-20H2,1-2H3,(H,32,36)(H,33,37)
InChIKeyAYUHAHUQNVUQFW-UHFFFAOYSA-N
MW510.64 g/mol
LogP5.16
Rot. Bonds5

About N-(1-benzylpiperidin-4-yl)-3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide

N-(1-benzylpiperidin-4-yl)-3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide (PubChem CID 20851843) has the molecular formula C31H34N4O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide
PubChem CID20851843
Molecular FormulaC31H34N4O3
Molecular Weight510.64 g/mol
Exact Mass510.26
IUPAC NameN-(1-benzylpiperidin-4-yl)-3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide
SMILESCc1ccc2c(c1)C1CC(C)(O2)N(c2cccc(C(=O)NC3CCN(Cc4ccccc4)CC3)c2)C(=O)N1
InChIInChI=1S/C31H34N4O3/c1-21-11-12-28-26(17-21)27-19-31(2,38-28)35(30(37)33-27)25-10-6-9-23(18-25)29(36)32-24-13-15-34(16-14-24)20-22-7-4-3-5-8-22/h3-12,17-18,24,27H,13-16,19-20H2,1-2H3,(H,32,36)(H,33,37)
InChIKeyAYUHAHUQNVUQFW-UHFFFAOYSA-N
XLogP5.16
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(1-benzylpiperidin-4-yl)-3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide (CID 20851843) is N-(1-benzylpiperidin-4-yl)-3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide is Cc1ccc2c(c1)C1CC(C)(O2)N(c2cccc(C(=O)NC3CCN(Cc4ccccc4)CC3)c2)C(=O)N1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide?
The InChIKey is AYUHAHUQNVUQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O3/c1-21-11-12-28-26(17-21)27-19-31(2,38-28)35(30(37)33-27)25-10-6-9-23(18-25)29(36)32-24-13-15-34(16-14-24)20-22-7-4-3-5-8-22/h3-12,17-18,24,27H,13-16,19-20H2,1-2H3,(H,32,36)(H,33,37).
What are the key properties of N-(1-benzylpiperidin-4-yl)-3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide?
N-(1-benzylpiperidin-4-yl)-3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide has a molecular weight of 510.64 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide is sourced from PubChem (CID 20851843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).