N-(3-methoxyphenyl)-15-methyl-13,17-diphenyl-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

C32H26N6O — CID 5183560

IUPACN-(3-methoxyphenyl)-15-methyl-13,17-diphenyl-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
SMILESCOc1cccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2ccccc2)c1
InChIInChI=1S/C32H26N6O/c1-21-28-29(22-12-5-3-6-13-22)37-27-19-10-9-18-26(27)34-30(33-23-14-11-17-25(20-23)39-2)32(37)35-31(28)38(36-21)24-15-7-4-8-16-24/h3-20,29H,1-2H3,(H,33,34)
InChIKeyPXHZWVJIFLCTGW-UHFFFAOYSA-N
MW510.60 g/mol
LogP6.98
Rot. Bonds4

About N-(3-methoxyphenyl)-15-methyl-13,17-diphenyl-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

N-(3-methoxyphenyl)-15-methyl-13,17-diphenyl-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 5183560) has the molecular formula C32H26N6O and a molecular weight of 510.60 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-15-methyl-13,17-diphenyl-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 NameN-(3-methoxyphenyl)-15-methyl-13,17-diphenyl-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 CID5183560
Molecular FormulaC32H26N6O
Molecular Weight510.60 g/mol
Exact Mass510.22
IUPAC NameN-(3-methoxyphenyl)-15-methyl-13,17-diphenyl-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
SMILESCOc1cccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2ccccc2)c1
InChIInChI=1S/C32H26N6O/c1-21-28-29(22-12-5-3-6-13-22)37-27-19-10-9-18-26(27)34-30(33-23-14-11-17-25(20-23)39-2)32(37)35-31(28)38(36-21)24-15-7-4-8-16-24/h3-20,29H,1-2H3,(H,33,34)
InChIKeyPXHZWVJIFLCTGW-UHFFFAOYSA-N
XLogP6.98
TPSA67.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3-methoxyphenyl)-15-methyl-13,17-diphenyl-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 N-(3-methoxyphenyl)-15-methyl-13,17-diphenyl-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 N-(3-methoxyphenyl)-15-methyl-13,17-diphenyl-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 5183560) is N-(3-methoxyphenyl)-15-methyl-13,17-diphenyl-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 N-(3-methoxyphenyl)-15-methyl-13,17-diphenyl-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 N-(3-methoxyphenyl)-15-methyl-13,17-diphenyl-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 COc1cccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2ccccc2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-15-methyl-13,17-diphenyl-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 PXHZWVJIFLCTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N6O/c1-21-28-29(22-12-5-3-6-13-22)37-27-19-10-9-18-26(27)34-30(33-23-14-11-17-25(20-23)39-2)32(37)35-31(28)38(36-21)24-15-7-4-8-16-24/h3-20,29H,1-2H3,(H,33,34).
What are the key properties of N-(3-methoxyphenyl)-15-methyl-13,17-diphenyl-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?
N-(3-methoxyphenyl)-15-methyl-13,17-diphenyl-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 510.60 g/mol, XLogP of 6.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-15-methyl-13,17-diphenyl-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 5183560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).