4-N,4-N-diethyl-1-N-[(17S)-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-yl]benzene-1,4-diamine

C38H39N7O3 — CID 99686498

IUPAC4-N,4-N-diethyl-1-N-[(17S)-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-yl]benzene-1,4-diamine
SMILESCCN(CC)c1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C38H39N7O3/c1-7-43(8-2)27-20-18-26(19-21-27)39-36-38-41-37-33(24(3)42-45(37)28-14-10-9-11-15-28)34(44(38)30-17-13-12-16-29(30)40-36)25-22-31(46-4)35(48-6)32(23-25)47-5/h9-23,34H,7-8H2,1-6H3,(H,39,40)/t34-/m0/s1
InChIKeyUBPJQRBGZMSVOG-UMSFTDKQSA-N
MW641.78 g/mol
LogP7.85
Rot. Bonds9

About 4-N,4-N-diethyl-1-N-[(17S)-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-yl]benzene-1,4-diamine

4-N,4-N-diethyl-1-N-[(17S)-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-yl]benzene-1,4-diamine (PubChem CID 99686498) has the molecular formula C38H39N7O3 and a molecular weight of 641.78 g/mol. Its IUPAC name is 4-N,4-N-diethyl-1-N-[(17S)-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-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-diethyl-1-N-[(17S)-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-yl]benzene-1,4-diamine
PubChem CID99686498
Molecular FormulaC38H39N7O3
Molecular Weight641.78 g/mol
Exact Mass641.31
IUPAC Name4-N,4-N-diethyl-1-N-[(17S)-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-yl]benzene-1,4-diamine
SMILESCCN(CC)c1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C38H39N7O3/c1-7-43(8-2)27-20-18-26(19-21-27)39-36-38-41-37-33(24(3)42-45(37)28-14-10-9-11-15-28)34(44(38)30-17-13-12-16-29(30)40-36)25-22-31(46-4)35(48-6)32(23-25)47-5/h9-23,34H,7-8H2,1-6H3,(H,39,40)/t34-/m0/s1
InChIKeyUBPJQRBGZMSVOG-UMSFTDKQSA-N
XLogP7.85
TPSA88.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.78
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 4-N,4-N-diethyl-1-N-[(17S)-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-yl]benzene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-diethyl-1-N-[(17S)-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-yl]benzene-1,4-diamine?
The IUPAC name of 4-N,4-N-diethyl-1-N-[(17S)-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-yl]benzene-1,4-diamine (CID 99686498) is 4-N,4-N-diethyl-1-N-[(17S)-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-yl]benzene-1,4-diamine.
What is the SMILES notation for 4-N,4-N-diethyl-1-N-[(17S)-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-yl]benzene-1,4-diamine?
The canonical SMILES for 4-N,4-N-diethyl-1-N-[(17S)-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-yl]benzene-1,4-diamine is CCN(CC)c1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of 4-N,4-N-diethyl-1-N-[(17S)-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-yl]benzene-1,4-diamine?
The InChIKey is UBPJQRBGZMSVOG-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H39N7O3/c1-7-43(8-2)27-20-18-26(19-21-27)39-36-38-41-37-33(24(3)42-45(37)28-14-10-9-11-15-28)34(44(38)30-17-13-12-16-29(30)40-36)25-22-31(46-4)35(48-6)32(23-25)47-5/h9-23,34H,7-8H2,1-6H3,(H,39,40)/t34-/m0/s1.
What are the key properties of 4-N,4-N-diethyl-1-N-[(17S)-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-yl]benzene-1,4-diamine?
4-N,4-N-diethyl-1-N-[(17S)-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-yl]benzene-1,4-diamine has a molecular weight of 641.78 g/mol, XLogP of 7.85, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-diethyl-1-N-[(17S)-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-yl]benzene-1,4-diamine is sourced from PubChem (CID 99686498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).