(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

C30H32N4O2S — CID 92873213

IUPAC(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
SMILESCOc1ccccc1NC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C30H32N4O2S/c1-32(2)21-16-14-20(15-17-21)28-25-11-8-18-33(25)29-23(22-9-4-7-13-27(22)37-29)19-34(28)30(35)31-24-10-5-6-12-26(24)36-3/h5-6,8,10-12,14-18,28H,4,7,9,13,19H2,1-3H3,(H,31,35)/t28-/m0/s1
InChIKeyVLUNPVVSOGZVMH-NDEPHWFRSA-N
MW512.68 g/mol
LogP6.63
Rot. Bonds4

About (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

(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 (PubChem CID 92873213) has the molecular formula C30H32N4O2S and a molecular weight of 512.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92873213
Molecular FormulaC30H32N4O2S
Molecular Weight512.68 g/mol
Exact Mass512.22
IUPAC Name(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
SMILESCOc1ccccc1NC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C30H32N4O2S/c1-32(2)21-16-14-20(15-17-21)28-25-11-8-18-33(25)29-23(22-9-4-7-13-27(22)37-29)19-34(28)30(35)31-24-10-5-6-12-26(24)36-3/h5-6,8,10-12,14-18,28H,4,7,9,13,19H2,1-3H3,(H,31,35)/t28-/m0/s1
InChIKeyVLUNPVVSOGZVMH-NDEPHWFRSA-N
XLogP6.63
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 56.63
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

(7S)-N-(2-methoxyphenyl)-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 92724681
(7R)-7-(4-fluorophenyl)-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 92716458
(7R)-N-(2-chlorophenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873220
(7S)-7-(3,5-difluorophenyl)-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 92724777
7-[4-(dimethylamino)phenyl]-N-(4-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340368
(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
(7R)-7-[4-(dimethylamino)phenyl]-N-(3,4-dimethylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873232
(7R)-N-(5-chloro-2-methylphenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873242
N-(2,5-dimethoxyphenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 50792487
(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-(2-fluorophenyl)-7-(4-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92749569
methyl 2-[[7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate
CID 46340426

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccccc1NC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@@H]1c1ccc(N(C)C)cc1.
What is the InChIKey of (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?
The InChIKey is VLUNPVVSOGZVMH-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H32N4O2S/c1-32(2)21-16-14-20(15-17-21)28-25-11-8-18-33(25)29-23(22-9-4-7-13-27(22)37-29)19-34(28)30(35)31-24-10-5-6-12-26(24)36-3/h5-6,8,10-12,14-18,28H,4,7,9,13,19H2,1-3H3,(H,31,35)/t28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 512.68 g/mol, XLogP of 6.63, 4 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-(2-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 92873213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).