(17R)-17-(3-chlorophenyl)-N-(2-ethoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine

C32H26ClN7O — CID 11862197

About (17R)-17-(3-chlorophenyl)-N-(2-ethoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine

(17R)-17-(3-chlorophenyl)-N-(2-ethoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine (PubChem CID 11862197) has the molecular formula C32H26ClN7O and a molecular weight of 560.06 g/mol. Its IUPAC name is (17R)-17-(3-chlorophenyl)-N-(2-ethoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine.

Molecular Properties

• Compound Name: (17R)-17-(3-chlorophenyl)-N-(2-ethoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
• PubChem CID: 11862197
• Molecular Formula: C32H26ClN7O
• Molecular Weight: 560.06 g/mol
• Exact Mass: 559.19
• IUPAC Name: (17R)-17-(3-chlorophenyl)-N-(2-ethoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
• SMILES: CCOc1ccccc1NC1=Nc2ccccc2N2C1=Nc1c(c(C)nn1-c1ccccn1)[C@H]2c1cccc(Cl)c1
• InChI: InChI=1S/C32H26ClN7O/c1-3-41-26-16-7-5-14-24(26)36-30-32-37-31-28(20(2)38-40(31)27-17-8-9-18-34-27)29(21-11-10-12-22(33)19-21)39(32)25-15-6-4-13-23(25)35-30/h4-19,29H,3H2,1-2H3,(H,35,36)/t29-/m1/s1
• InChIKey: PSHKVGKFEFKSJW-GDLZYMKVSA-N
• XLogP: 7.42
• TPSA: 79.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.06
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (17R)-17-(3-chlorophenyl)-N-(2-ethoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?

The IUPAC name of (17R)-17-(3-chlorophenyl)-N-(2-ethoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine (CID 11862197) is (17R)-17-(3-chlorophenyl)-N-(2-ethoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine.

What is the SMILES notation for (17R)-17-(3-chlorophenyl)-N-(2-ethoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?

The canonical SMILES for (17R)-17-(3-chlorophenyl)-N-(2-ethoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine is CCOc1ccccc1NC1=Nc2ccccc2N2C1=Nc1c(c(C)nn1-c1ccccn1)[C@H]2c1cccc(Cl)c1.

What is the InChIKey of (17R)-17-(3-chlorophenyl)-N-(2-ethoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?

The InChIKey is PSHKVGKFEFKSJW-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H26ClN7O/c1-3-41-26-16-7-5-14-24(26)36-30-32-37-31-28(20(2)38-40(31)27-17-8-9-18-34-27)29(21-11-10-12-22(33)19-21)39(32)25-15-6-4-13-23(25)35-30/h4-19,29H,3H2,1-2H3,(H,35,36)/t29-/m1/s1.

What are the key properties of (17R)-17-(3-chlorophenyl)-N-(2-ethoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?

(17R)-17-(3-chlorophenyl)-N-(2-ethoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine has a molecular weight of 560.06 g/mol, XLogP of 7.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (17R)-17-(3-chlorophenyl)-N-(2-ethoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine is sourced from PubChem (CID 11862197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).