4-[[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]methyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]benzamide

C33H32ClN3O3 — CID 162664062

IUPAC4-[[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]methyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]benzamide
SMILESCOc1cc(CNC(=O)c2ccc(CNc3c4c(nc5cc(Cl)ccc35)CC3C=C(C)CC4C3)cc2)ccc1O
InChIInChI=1S/C33H32ClN3O3/c1-19-11-22-13-24(12-19)31-28(14-22)37-27-16-25(34)8-9-26(27)32(31)35-17-20-3-6-23(7-4-20)33(39)36-18-21-5-10-29(38)30(15-21)40-2/h3-11,15-16,22,24,38H,12-14,17-18H2,1-2H3,(H,35,37)(H,36,39)
InChIKeyJAUVXAJRIZCOSF-UHFFFAOYSA-N
MW554.09 g/mol
LogP7.14
Rot. Bonds7

About 4-[[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]methyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]benzamide

4-[[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]methyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]benzamide (PubChem CID 162664062) has the molecular formula C33H32ClN3O3 and a molecular weight of 554.09 g/mol. Its IUPAC name is 4-[[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]methyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]methyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]benzamide
PubChem CID162664062
Molecular FormulaC33H32ClN3O3
Molecular Weight554.09 g/mol
Exact Mass553.21
IUPAC Name4-[[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]methyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]benzamide
SMILESCOc1cc(CNC(=O)c2ccc(CNc3c4c(nc5cc(Cl)ccc35)CC3C=C(C)CC4C3)cc2)ccc1O
InChIInChI=1S/C33H32ClN3O3/c1-19-11-22-13-24(12-19)31-28(14-22)37-27-16-25(34)8-9-26(27)32(31)35-17-20-3-6-23(7-4-20)33(39)36-18-21-5-10-29(38)30(15-21)40-2/h3-11,15-16,22,24,38H,12-14,17-18H2,1-2H3,(H,35,37)(H,36,39)
InChIKeyJAUVXAJRIZCOSF-UHFFFAOYSA-N
XLogP7.14
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.09
LogP ≤ 57.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]methyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]methyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]benzamide?
The IUPAC name of 4-[[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]methyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]benzamide (CID 162664062) is 4-[[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]methyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]benzamide.
What is the SMILES notation for 4-[[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]methyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]benzamide?
The canonical SMILES for 4-[[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]methyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]benzamide is COc1cc(CNC(=O)c2ccc(CNc3c4c(nc5cc(Cl)ccc35)CC3C=C(C)CC4C3)cc2)ccc1O.
What is the InChIKey of 4-[[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]methyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]benzamide?
The InChIKey is JAUVXAJRIZCOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN3O3/c1-19-11-22-13-24(12-19)31-28(14-22)37-27-16-25(34)8-9-26(27)32(31)35-17-20-3-6-23(7-4-20)33(39)36-18-21-5-10-29(38)30(15-21)40-2/h3-11,15-16,22,24,38H,12-14,17-18H2,1-2H3,(H,35,37)(H,36,39).
What are the key properties of 4-[[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]methyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]benzamide?
4-[[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]methyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]benzamide has a molecular weight of 554.09 g/mol, XLogP of 7.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]methyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 162664062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).