(7S)-N-benzyl-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C29H29N3O2S — CID 92749751

IUPAC(7S)-N-benzyl-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESCOc1cccc([C@H]2c3cccn3-c3sc4c(c3CN2C(=O)NCc2ccccc2)CCCC4)c1
InChIInChI=1S/C29H29N3O2S/c1-34-22-12-7-11-21(17-22)27-25-14-8-16-31(25)28-24(23-13-5-6-15-26(23)35-28)19-32(27)29(33)30-18-20-9-3-2-4-10-20/h2-4,7-12,14,16-17,27H,5-6,13,15,18-19H2,1H3,(H,30,33)/t27-/m0/s1
InChIKeyFKWLNIUSGRJRSQ-MHZLTWQESA-N
MW483.64 g/mol
LogP6.24
Rot. Bonds4

About (7S)-N-benzyl-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

(7S)-N-benzyl-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 92749751) has the molecular formula C29H29N3O2S and a molecular weight of 483.64 g/mol. Its IUPAC name is (7S)-N-benzyl-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

Molecular Properties

Compound Name(7S)-N-benzyl-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
PubChem CID92749751
Molecular FormulaC29H29N3O2S
Molecular Weight483.64 g/mol
Exact Mass483.20
IUPAC Name(7S)-N-benzyl-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESCOc1cccc([C@H]2c3cccn3-c3sc4c(c3CN2C(=O)NCc2ccccc2)CCCC4)c1
InChIInChI=1S/C29H29N3O2S/c1-34-22-12-7-11-21(17-22)27-25-14-8-16-31(25)28-24(23-13-5-6-15-26(23)35-28)19-32(27)29(33)30-18-20-9-3-2-4-10-20/h2-4,7-12,14,16-17,27H,5-6,13,15,18-19H2,1H3,(H,30,33)/t27-/m0/s1
InChIKeyFKWLNIUSGRJRSQ-MHZLTWQESA-N
XLogP6.24
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.64
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7S)-N-benzyl-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[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

(7S)-N-[(4-fluorophenyl)methyl]-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92749759
7-(3-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340566
7-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 50792489
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
(7S)-7-[4-(dimethylamino)phenyl]-N-[(3-methoxyphenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873275
(7S)-7-(4-ethoxyphenyl)-N-[(3-methoxyphenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724607
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
(7S)-N-(2-ethylphenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724851
N-(2-ethylphenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340612
(7S)-N-[(4-fluorophenyl)methyl]-7-(4-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92749665
(7S)-7-(3-ethoxyphenyl)-N-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724861
(7R)-N-(4-bromophenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 98220874

Frequently Asked Questions

What is the IUPAC name of (7S)-N-benzyl-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The IUPAC name of (7S)-N-benzyl-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 92749751) is (7S)-N-benzyl-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.
What is the SMILES notation for (7S)-N-benzyl-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The canonical SMILES for (7S)-N-benzyl-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is COc1cccc([C@H]2c3cccn3-c3sc4c(c3CN2C(=O)NCc2ccccc2)CCCC4)c1.
What is the InChIKey of (7S)-N-benzyl-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The InChIKey is FKWLNIUSGRJRSQ-MHZLTWQESA-N. The full InChI is InChI=1S/C29H29N3O2S/c1-34-22-12-7-11-21(17-22)27-25-14-8-16-31(25)28-24(23-13-5-6-15-26(23)35-28)19-32(27)29(33)30-18-20-9-3-2-4-10-20/h2-4,7-12,14,16-17,27H,5-6,13,15,18-19H2,1H3,(H,30,33)/t27-/m0/s1.
What are the key properties of (7S)-N-benzyl-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
(7S)-N-benzyl-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide has a molecular weight of 483.64 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-benzyl-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is sourced from PubChem (CID 92749751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).