(17R)-15-methyl-N-(3-methylphenyl)-13-(4-methylphenyl)-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 2018218

IUPAC(17R)-15-methyl-N-(3-methylphenyl)-13-(4-methylphenyl)-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
SMILESCc1ccc(-n2nc(C)c3c2N=C2C(Nc4cccc(C)c4)=Nc4ccccc4N2[C@H]3c2cccs2)cc1
InChIInChI=1S/C31H26N6S/c1-19-13-15-23(16-14-19)37-30-27(21(3)35-37)28(26-12-7-17-38-26)36-25-11-5-4-10-24(25)33-29(31(36)34-30)32-22-9-6-8-20(2)18-22/h4-18,28H,1-3H3,(H,32,33)/t28-/m0/s1
InChIKeyZCVGNJWMVZGWCD-NDEPHWFRSA-N
MW514.66 g/mol
LogP7.65
Rot. Bonds3

About (17R)-15-methyl-N-(3-methylphenyl)-13-(4-methylphenyl)-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

(17R)-15-methyl-N-(3-methylphenyl)-13-(4-methylphenyl)-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 2018218) has the molecular formula C31H26N6S and a molecular weight of 514.66 g/mol. Its IUPAC name is (17R)-15-methyl-N-(3-methylphenyl)-13-(4-methylphenyl)-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 Name(17R)-15-methyl-N-(3-methylphenyl)-13-(4-methylphenyl)-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 CID2018218
Molecular FormulaC31H26N6S
Molecular Weight514.66 g/mol
Exact Mass514.19
IUPAC Name(17R)-15-methyl-N-(3-methylphenyl)-13-(4-methylphenyl)-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
SMILESCc1ccc(-n2nc(C)c3c2N=C2C(Nc4cccc(C)c4)=Nc4ccccc4N2[C@H]3c2cccs2)cc1
InChIInChI=1S/C31H26N6S/c1-19-13-15-23(16-14-19)37-30-27(21(3)35-37)28(26-12-7-17-38-26)36-25-11-5-4-10-24(25)33-29(31(36)34-30)32-22-9-6-8-20(2)18-22/h4-18,28H,1-3H3,(H,32,33)/t28-/m0/s1
InChIKeyZCVGNJWMVZGWCD-NDEPHWFRSA-N
XLogP7.65
TPSA57.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.66
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (17R)-15-methyl-N-(3-methylphenyl)-13-(4-methylphenyl)-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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Frequently Asked Questions

What is the IUPAC name of (17R)-15-methyl-N-(3-methylphenyl)-13-(4-methylphenyl)-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 (17R)-15-methyl-N-(3-methylphenyl)-13-(4-methylphenyl)-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 2018218) is (17R)-15-methyl-N-(3-methylphenyl)-13-(4-methylphenyl)-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 (17R)-15-methyl-N-(3-methylphenyl)-13-(4-methylphenyl)-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 (17R)-15-methyl-N-(3-methylphenyl)-13-(4-methylphenyl)-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 Cc1ccc(-n2nc(C)c3c2N=C2C(Nc4cccc(C)c4)=Nc4ccccc4N2[C@H]3c2cccs2)cc1.
What is the InChIKey of (17R)-15-methyl-N-(3-methylphenyl)-13-(4-methylphenyl)-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 ZCVGNJWMVZGWCD-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H26N6S/c1-19-13-15-23(16-14-19)37-30-27(21(3)35-37)28(26-12-7-17-38-26)36-25-11-5-4-10-24(25)33-29(31(36)34-30)32-22-9-6-8-20(2)18-22/h4-18,28H,1-3H3,(H,32,33)/t28-/m0/s1.
What are the key properties of (17R)-15-methyl-N-(3-methylphenyl)-13-(4-methylphenyl)-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?
(17R)-15-methyl-N-(3-methylphenyl)-13-(4-methylphenyl)-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 7.65, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-15-methyl-N-(3-methylphenyl)-13-(4-methylphenyl)-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 2018218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).