(17R)-N-(2,4-dimethoxyphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-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

C36H34N6O5 — CID 98312052

IUPAC(17R)-N-(2,4-dimethoxyphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-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-c2ccccc2)[C@H]3c2cc(OC)c(OC)c(OC)c2)c(OC)c1
InChIInChI=1S/C36H34N6O5/c1-21-31-32(22-18-29(45-4)33(47-6)30(19-22)46-5)41-27-15-11-10-14-25(27)37-34(38-26-17-16-24(43-2)20-28(26)44-3)36(41)39-35(31)42(40-21)23-12-8-7-9-13-23/h7-20,32H,1-6H3,(H,37,38)/t32-/m1/s1
InChIKeyIAZKFRWCBSLNEW-JGCGQSQUSA-N
MW630.71 g/mol
LogP7.02
Rot. Bonds8

About (17R)-N-(2,4-dimethoxyphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-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 98312052) has the molecular formula C36H34N6O5 and a molecular weight of 630.71 g/mol. Its IUPAC name is (17R)-N-(2,4-dimethoxyphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-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 CID98312052
Molecular FormulaC36H34N6O5
Molecular Weight630.71 g/mol
Exact Mass630.26
IUPAC Name(17R)-N-(2,4-dimethoxyphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-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-c2ccccc2)[C@H]3c2cc(OC)c(OC)c(OC)c2)c(OC)c1
InChIInChI=1S/C36H34N6O5/c1-21-31-32(22-18-29(45-4)33(47-6)30(19-22)46-5)41-27-15-11-10-14-25(27)37-34(38-26-17-16-24(43-2)20-28(26)44-3)36(41)39-35(31)42(40-21)23-12-8-7-9-13-23/h7-20,32H,1-6H3,(H,37,38)/t32-/m1/s1
InChIKeyIAZKFRWCBSLNEW-JGCGQSQUSA-N
XLogP7.02
TPSA103.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.71
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (17R)-N-(2,4-dimethoxyphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-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 98312052) is (17R)-N-(2,4-dimethoxyphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-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-c2ccccc2)[C@H]3c2cc(OC)c(OC)c(OC)c2)c(OC)c1.
What is the InChIKey of (17R)-N-(2,4-dimethoxyphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-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 IAZKFRWCBSLNEW-JGCGQSQUSA-N. The full InChI is InChI=1S/C36H34N6O5/c1-21-31-32(22-18-29(45-4)33(47-6)30(19-22)46-5)41-27-15-11-10-14-25(27)37-34(38-26-17-16-24(43-2)20-28(26)44-3)36(41)39-35(31)42(40-21)23-12-8-7-9-13-23/h7-20,32H,1-6H3,(H,37,38)/t32-/m1/s1.
What are the key properties of (17R)-N-(2,4-dimethoxyphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-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 630.71 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-N-(2,4-dimethoxyphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-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 98312052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).