(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

C31H34N4O2S — CID 92873275

IUPAC(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
SMILESCOc1cccc(CNC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3[C@@H]2c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C31H34N4O2S/c1-33(2)23-15-13-22(14-16-23)29-27-11-7-17-34(27)30-26(25-10-4-5-12-28(25)38-30)20-35(29)31(36)32-19-21-8-6-9-24(18-21)37-3/h6-9,11,13-18,29H,4-5,10,12,19-20H2,1-3H3,(H,32,36)/t29-/m0/s1
InChIKeyOWNCLSLGRRRCHX-LJAQVGFWSA-N
MW526.71 g/mol
LogP6.31
Rot. Bonds5

About (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

(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 (PubChem CID 92873275) has the molecular formula C31H34N4O2S and a molecular weight of 526.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92873275
Molecular FormulaC31H34N4O2S
Molecular Weight526.71 g/mol
Exact Mass526.24
IUPAC Name(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
SMILESCOc1cccc(CNC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3[C@@H]2c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C31H34N4O2S/c1-33(2)23-15-13-22(14-16-23)29-27-11-7-17-34(27)30-26(25-10-4-5-12-28(25)38-30)20-35(29)31(36)32-19-21-8-6-9-24(18-21)37-3/h6-9,11,13-18,29H,4-5,10,12,19-20H2,1-3H3,(H,32,36)/t29-/m0/s1
InChIKeyOWNCLSLGRRRCHX-LJAQVGFWSA-N
XLogP6.31
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.71
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

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
(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-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
(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
(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
(7S)-7-[4-(dimethylamino)phenyl]-N-(2-methylpropyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92867531
(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
(7R)-7-[4-(dimethylamino)phenyl]-N-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92891614
7-(4-methoxyphenyl)-N-propyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 20948032
(7S)-7-[4-(dimethylamino)phenyl]-N-(2-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873213
7-(4-methoxyphenyl)-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 20948031
4-[4-(dimethylamino)phenyl]-N-[(3-methoxyphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790327

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(CNC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3[C@@H]2c2ccc(N(C)C)cc2)c1.
What is the InChIKey of (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?
The InChIKey is OWNCLSLGRRRCHX-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H34N4O2S/c1-33(2)23-15-13-22(14-16-23)29-27-11-7-17-34(27)30-26(25-10-4-5-12-28(25)38-30)20-35(29)31(36)32-19-21-8-6-9-24(18-21)37-3/h6-9,11,13-18,29H,4-5,10,12,19-20H2,1-3H3,(H,32,36)/t29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 526.71 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 92873275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).