(7R)-N-benzyl-14-ethyl-7-(4-methylphenyl)-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C30H32N4OS — CID 93058742

IUPAC(7R)-N-benzyl-14-ethyl-7-(4-methylphenyl)-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESCCN1CCc2c(sc3c2CN(C(=O)NCc2ccccc2)[C@H](c2ccc(C)cc2)c2cccn2-3)C1
InChIInChI=1S/C30H32N4OS/c1-3-32-17-15-24-25-19-34(30(35)31-18-22-8-5-4-6-9-22)28(23-13-11-21(2)12-14-23)26-10-7-16-33(26)29(25)36-27(24)20-32/h4-14,16,28H,3,15,17-20H2,1-2H3,(H,31,35)/t28-/m1/s1
InChIKeyTUNZHUPBYOLNQX-MUUNZHRXSA-N
MW496.68 g/mol
LogP6.04
Rot. Bonds4

About (7R)-N-benzyl-14-ethyl-7-(4-methylphenyl)-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

(7R)-N-benzyl-14-ethyl-7-(4-methylphenyl)-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 93058742) has the molecular formula C30H32N4OS and a molecular weight of 496.68 g/mol. Its IUPAC name is (7R)-N-benzyl-14-ethyl-7-(4-methylphenyl)-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

Molecular Properties

Compound Name(7R)-N-benzyl-14-ethyl-7-(4-methylphenyl)-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
PubChem CID93058742
Molecular FormulaC30H32N4OS
Molecular Weight496.68 g/mol
Exact Mass496.23
IUPAC Name(7R)-N-benzyl-14-ethyl-7-(4-methylphenyl)-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESCCN1CCc2c(sc3c2CN(C(=O)NCc2ccccc2)[C@H](c2ccc(C)cc2)c2cccn2-3)C1
InChIInChI=1S/C30H32N4OS/c1-3-32-17-15-24-25-19-34(30(35)31-18-22-8-5-4-6-9-22)28(23-13-11-21(2)12-14-23)26-10-7-16-33(26)29(25)36-27(24)20-32/h4-14,16,28H,3,15,17-20H2,1-2H3,(H,31,35)/t28-/m1/s1
InChIKeyTUNZHUPBYOLNQX-MUUNZHRXSA-N
XLogP6.04
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.68
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7R)-N-benzyl-14-ethyl-7-(4-methylphenyl)-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide with MolForge

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Related Compounds

(7R)-N-(2,5-dimethylphenyl)-14-ethyl-7-phenyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 93058754
N-(2,5-dimethylphenyl)-14-ethyl-7-phenyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 53028923
(7R)-7-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724582
7-(3-methylphenyl)-N-[(4-methylphenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 20948084
7-(3-ethoxyphenyl)-N-[(4-methylphenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340653
N-[(4-fluorophenyl)methyl]-7-(4-methoxyphenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 53028851
N-(furan-2-ylmethyl)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340456
ethyl 2-[[(7S)-7-(4-chlorophenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]acetate
CID 93058539
(7R)-N,7-bis(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724698
7-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340312
(9S)-N-benzyl-5-methyl-9-(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874267
(7R)-7-phenyl-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724678

Frequently Asked Questions

What is the IUPAC name of (7R)-N-benzyl-14-ethyl-7-(4-methylphenyl)-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The IUPAC name of (7R)-N-benzyl-14-ethyl-7-(4-methylphenyl)-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 93058742) is (7R)-N-benzyl-14-ethyl-7-(4-methylphenyl)-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.
What is the SMILES notation for (7R)-N-benzyl-14-ethyl-7-(4-methylphenyl)-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The canonical SMILES for (7R)-N-benzyl-14-ethyl-7-(4-methylphenyl)-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is CCN1CCc2c(sc3c2CN(C(=O)NCc2ccccc2)[C@H](c2ccc(C)cc2)c2cccn2-3)C1.
What is the InChIKey of (7R)-N-benzyl-14-ethyl-7-(4-methylphenyl)-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The InChIKey is TUNZHUPBYOLNQX-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H32N4OS/c1-3-32-17-15-24-25-19-34(30(35)31-18-22-8-5-4-6-9-22)28(23-13-11-21(2)12-14-23)26-10-7-16-33(26)29(25)36-27(24)20-32/h4-14,16,28H,3,15,17-20H2,1-2H3,(H,31,35)/t28-/m1/s1.
What are the key properties of (7R)-N-benzyl-14-ethyl-7-(4-methylphenyl)-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
(7R)-N-benzyl-14-ethyl-7-(4-methylphenyl)-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide has a molecular weight of 496.68 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-N-benzyl-14-ethyl-7-(4-methylphenyl)-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is sourced from PubChem (CID 93058742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).