N-(4-ethylphenyl)-15-methyl-13-phenyl-17-thiophen-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

C31H26N6S — CID 3722874

IUPACN-(4-ethylphenyl)-15-methyl-13-phenyl-17-thiophen-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
SMILESCCc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2cccs2)cc1
InChIInChI=1S/C31H26N6S/c1-3-21-15-17-22(18-16-21)32-29-31-34-30-27(20(2)35-37(30)23-10-5-4-6-11-23)28(26-14-9-19-38-26)36(31)25-13-8-7-12-24(25)33-29/h4-19,28H,3H2,1-2H3,(H,32,33)
InChIKeyYUTJHPYQNPJXTI-UHFFFAOYSA-N
MW514.66 g/mol
LogP7.60
Rot. Bonds4

About N-(4-ethylphenyl)-15-methyl-13-phenyl-17-thiophen-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

N-(4-ethylphenyl)-15-methyl-13-phenyl-17-thiophen-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 3722874) has the molecular formula C31H26N6S and a molecular weight of 514.66 g/mol. Its IUPAC name is N-(4-ethylphenyl)-15-methyl-13-phenyl-17-thiophen-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 NameN-(4-ethylphenyl)-15-methyl-13-phenyl-17-thiophen-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 CID3722874
Molecular FormulaC31H26N6S
Molecular Weight514.66 g/mol
Exact Mass514.19
IUPAC NameN-(4-ethylphenyl)-15-methyl-13-phenyl-17-thiophen-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
SMILESCCc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2cccs2)cc1
InChIInChI=1S/C31H26N6S/c1-3-21-15-17-22(18-16-21)32-29-31-34-30-27(20(2)35-37(30)23-10-5-4-6-11-23)28(26-14-9-19-38-26)36(31)25-13-8-7-12-24(25)33-29/h4-19,28H,3H2,1-2H3,(H,32,33)
InChIKeyYUTJHPYQNPJXTI-UHFFFAOYSA-N
XLogP7.60
TPSA57.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.66
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(4-ethylphenyl)-15-methyl-13-phenyl-17-thiophen-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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Related Compounds

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10-methyl-11-(2-methylphenyl)-N-(3-methylphenyl)-8-(4-methylphenyl)-8,11-dihydropyrazolo[3',4':4,5]pyrimido[1,2-a]quinoxalin-6-amine
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2-(1,3-Diphenyl-5-thiophen-2-ylpyrazol-4-yl)-1,4,5,6-tetrahydropyrimidine
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(17S)-N-(4-butylphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-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 1578856
(17R)-N-(4-butylphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-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 1578858
(17S)-N-[4-(difluoromethylsulfanyl)phenyl]-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 1623640
(17R)-N-[4-(difluoromethylsulfanyl)phenyl]-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 1623641
(17R)-N-(4-butylphenyl)-17-(4-fluorophenyl)-15-methyl-13-phenyl-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 1625962
(17S)-N-(4-butylphenyl)-17-(4-fluorophenyl)-15-methyl-13-phenyl-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
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(17R)-15-methyl-13-phenyl-17-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-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 1634579
(17S)-15-methyl-13-phenyl-17-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-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 1634580

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-15-methyl-13-phenyl-17-thiophen-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 N-(4-ethylphenyl)-15-methyl-13-phenyl-17-thiophen-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 3722874) is N-(4-ethylphenyl)-15-methyl-13-phenyl-17-thiophen-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 N-(4-ethylphenyl)-15-methyl-13-phenyl-17-thiophen-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 N-(4-ethylphenyl)-15-methyl-13-phenyl-17-thiophen-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 CCc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2cccs2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-15-methyl-13-phenyl-17-thiophen-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 YUTJHPYQNPJXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N6S/c1-3-21-15-17-22(18-16-21)32-29-31-34-30-27(20(2)35-37(30)23-10-5-4-6-11-23)28(26-14-9-19-38-26)36(31)25-13-8-7-12-24(25)33-29/h4-19,28H,3H2,1-2H3,(H,32,33).
What are the key properties of N-(4-ethylphenyl)-15-methyl-13-phenyl-17-thiophen-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?
N-(4-ethylphenyl)-15-methyl-13-phenyl-17-thiophen-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 514.66 g/mol, XLogP of 7.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-15-methyl-13-phenyl-17-thiophen-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 3722874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).