(17R)-N-(3-chloro-4-methoxyphenyl)-17-(2,3-dimethoxyphenyl)-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

C33H28ClN7O3 — CID 98313125

IUPAC(17R)-N-(3-chloro-4-methoxyphenyl)-17-(2,3-dimethoxyphenyl)-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
SMILESCOc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccn2)[C@@H]3c2cccc(OC)c2OC)cc1Cl
InChIInChI=1S/C33H28ClN7O3/c1-19-28-29(21-10-9-13-26(43-3)30(21)44-4)40-24-12-6-5-11-23(24)37-31(36-20-15-16-25(42-2)22(34)18-20)33(40)38-32(28)41(39-19)27-14-7-8-17-35-27/h5-18,29H,1-4H3,(H,36,37)/t29-/m0/s1
InChIKeyGDLYYSXBVNXGTR-LJAQVGFWSA-N
MW606.09 g/mol
LogP7.05
Rot. Bonds6

About (17R)-N-(3-chloro-4-methoxyphenyl)-17-(2,3-dimethoxyphenyl)-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)-N-(3-chloro-4-methoxyphenyl)-17-(2,3-dimethoxyphenyl)-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 98313125) has the molecular formula C33H28ClN7O3 and a molecular weight of 606.09 g/mol. Its IUPAC name is (17R)-N-(3-chloro-4-methoxyphenyl)-17-(2,3-dimethoxyphenyl)-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)-N-(3-chloro-4-methoxyphenyl)-17-(2,3-dimethoxyphenyl)-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 CID98313125
Molecular FormulaC33H28ClN7O3
Molecular Weight606.09 g/mol
Exact Mass605.19
IUPAC Name(17R)-N-(3-chloro-4-methoxyphenyl)-17-(2,3-dimethoxyphenyl)-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
SMILESCOc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccn2)[C@@H]3c2cccc(OC)c2OC)cc1Cl
InChIInChI=1S/C33H28ClN7O3/c1-19-28-29(21-10-9-13-26(43-3)30(21)44-4)40-24-12-6-5-11-23(24)37-31(36-20-15-16-25(42-2)22(34)18-20)33(40)38-32(28)41(39-19)27-14-7-8-17-35-27/h5-18,29H,1-4H3,(H,36,37)/t29-/m0/s1
InChIKeyGDLYYSXBVNXGTR-LJAQVGFWSA-N
XLogP7.05
TPSA98.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.09
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (17R)-N-(3-chloro-4-methoxyphenyl)-17-(2,3-dimethoxyphenyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17R)-N-(3-chloro-4-methoxyphenyl)-17-(2,3-dimethoxyphenyl)-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)-N-(3-chloro-4-methoxyphenyl)-17-(2,3-dimethoxyphenyl)-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 98313125) is (17R)-N-(3-chloro-4-methoxyphenyl)-17-(2,3-dimethoxyphenyl)-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)-N-(3-chloro-4-methoxyphenyl)-17-(2,3-dimethoxyphenyl)-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)-N-(3-chloro-4-methoxyphenyl)-17-(2,3-dimethoxyphenyl)-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 COc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccn2)[C@@H]3c2cccc(OC)c2OC)cc1Cl.
What is the InChIKey of (17R)-N-(3-chloro-4-methoxyphenyl)-17-(2,3-dimethoxyphenyl)-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 GDLYYSXBVNXGTR-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H28ClN7O3/c1-19-28-29(21-10-9-13-26(43-3)30(21)44-4)40-24-12-6-5-11-23(24)37-31(36-20-15-16-25(42-2)22(34)18-20)33(40)38-32(28)41(39-19)27-14-7-8-17-35-27/h5-18,29H,1-4H3,(H,36,37)/t29-/m0/s1.
What are the key properties of (17R)-N-(3-chloro-4-methoxyphenyl)-17-(2,3-dimethoxyphenyl)-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)-N-(3-chloro-4-methoxyphenyl)-17-(2,3-dimethoxyphenyl)-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 606.09 g/mol, XLogP of 7.05, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-N-(3-chloro-4-methoxyphenyl)-17-(2,3-dimethoxyphenyl)-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 98313125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).