(17S)-N-(4-methoxyphenyl)-N-methyl-3,3,15-trioxo-3λ6-thia-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(22),5(13),7,9,11,19(23),20-heptaene-17-carboxamide

C29H29N3O5S — CID 76901025

IUPAC(17S)-N-(4-methoxyphenyl)-N-methyl-3,3,15-trioxo-3λ6-thia-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(22),5(13),7,9,11,19(23),20-heptaene-17-carboxamide
SMILESCOc1ccc(N(C)C(=O)[C@@H]2Cc3cccc(c3)CS(=O)(=O)Cc3[nH]c4ccccc4c3CC(=O)N2)cc1
InChIInChI=1S/C29H29N3O5S/c1-32(21-10-12-22(37-2)13-11-21)29(34)26-15-19-6-5-7-20(14-19)17-38(35,36)18-27-24(16-28(33)31-26)23-8-3-4-9-25(23)30-27/h3-14,26,30H,15-18H2,1-2H3,(H,31,33)/t26-/m0/s1
InChIKeyAGPRQISCKHPESN-SANMLTNESA-N
MW531.63 g/mol
LogP3.54
Rot. Bonds3

About (17S)-N-(4-methoxyphenyl)-N-methyl-3,3,15-trioxo-3λ6-thia-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(22),5(13),7,9,11,19(23),20-heptaene-17-carboxamide

(17S)-N-(4-methoxyphenyl)-N-methyl-3,3,15-trioxo-3λ6-thia-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(22),5(13),7,9,11,19(23),20-heptaene-17-carboxamide (PubChem CID 76901025) has the molecular formula C29H29N3O5S and a molecular weight of 531.63 g/mol. Its IUPAC name is (17S)-N-(4-methoxyphenyl)-N-methyl-3,3,15-trioxo-3λ6-thia-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(22),5(13),7,9,11,19(23),20-heptaene-17-carboxamide.

Molecular Properties

Compound Name(17S)-N-(4-methoxyphenyl)-N-methyl-3,3,15-trioxo-3λ6-thia-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(22),5(13),7,9,11,19(23),20-heptaene-17-carboxamide
PubChem CID76901025
Molecular FormulaC29H29N3O5S
Molecular Weight531.63 g/mol
Exact Mass531.18
IUPAC Name(17S)-N-(4-methoxyphenyl)-N-methyl-3,3,15-trioxo-3λ6-thia-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(22),5(13),7,9,11,19(23),20-heptaene-17-carboxamide
SMILESCOc1ccc(N(C)C(=O)[C@@H]2Cc3cccc(c3)CS(=O)(=O)Cc3[nH]c4ccccc4c3CC(=O)N2)cc1
InChIInChI=1S/C29H29N3O5S/c1-32(21-10-12-22(37-2)13-11-21)29(34)26-15-19-6-5-7-20(14-19)17-38(35,36)18-27-24(16-28(33)31-26)23-8-3-4-9-25(23)30-27/h3-14,26,30H,15-18H2,1-2H3,(H,31,33)/t26-/m0/s1
InChIKeyAGPRQISCKHPESN-SANMLTNESA-N
XLogP3.54
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (17S)-N-(4-methoxyphenyl)-N-methyl-3,3,15-trioxo-3λ6-thia-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(22),5(13),7,9,11,19(23),20-heptaene-17-carboxamide with MolForge

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Related Compounds

(17S)-17-[(4-methoxy-N-methylanilino)methyl]-3,3-dioxo-3λ6-thia-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(22),5(13),7,9,11,19(23),20-heptaen-15-one
CID 130286880
iodomethane;(3Z)-N-(4-methoxyphenyl)-N-methyl-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),3,5(13),7,9,11,19,21-octaene-17-carboxamide
CID 144667938
(18S)-N-(4-methoxyphenyl)-N-methyl-7,17-diazatetracyclo[18.3.1.06,14.08,13]tetracosa-1(24),6(14),8,10,12,20,22-heptaene-18-carboxamide
CID 130286133
(17S)-15-hydroxy-N-(4-methoxyphenyl)-N-methyl-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),5(13),7,9,11,19,21-heptaene-17-carboxamide
CID 130286854
(4S)-N-(4-methoxyphenyl)-N-methyl-6-oxo-18-thia-5,15-diazapentacyclo[18.3.1.02,4.08,16.09,14]tetracosa-1(23),8(16),9,11,13,20(24),21-heptaene-4-carboxamide
CID 146974224
(17S)-N-(4-chlorophenyl)-N-methyl-10,15-dioxo-6,11,16-triazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),5(13),7(12),8,19,21-hexaene-17-carboxamide
CID 76901577
3-methoxy-N-methyl-N-(2,3,4,9-tetrahydro-1H-carbazol-3-yl)benzamide
CID 113097324
(17S)-N-(4-chlorocyclohexa-1,3-dien-1-yl)-21-fluoro-N-methyl-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-5(13),7,9,11,19,21-hexaene-17-carboxamide
CID 130286172
(17R)-N-(4-methoxyphenyl)-N-methyl-15-oxo-3-thiatetracyclo[17.3.1.05,13.07,12]tricosa-1(22),5(13),7,9,11,19(23),20-heptaene-17-carboxamide
CID 153242789
N-methoxy-N-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 169084126
(1S,3R)-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6935830
methyl (3S)-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 10776668

Frequently Asked Questions

What is the IUPAC name of (17S)-N-(4-methoxyphenyl)-N-methyl-3,3,15-trioxo-3λ6-thia-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(22),5(13),7,9,11,19(23),20-heptaene-17-carboxamide?
The IUPAC name of (17S)-N-(4-methoxyphenyl)-N-methyl-3,3,15-trioxo-3λ6-thia-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(22),5(13),7,9,11,19(23),20-heptaene-17-carboxamide (CID 76901025) is (17S)-N-(4-methoxyphenyl)-N-methyl-3,3,15-trioxo-3λ6-thia-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(22),5(13),7,9,11,19(23),20-heptaene-17-carboxamide.
What is the SMILES notation for (17S)-N-(4-methoxyphenyl)-N-methyl-3,3,15-trioxo-3λ6-thia-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(22),5(13),7,9,11,19(23),20-heptaene-17-carboxamide?
The canonical SMILES for (17S)-N-(4-methoxyphenyl)-N-methyl-3,3,15-trioxo-3λ6-thia-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(22),5(13),7,9,11,19(23),20-heptaene-17-carboxamide is COc1ccc(N(C)C(=O)[C@@H]2Cc3cccc(c3)CS(=O)(=O)Cc3[nH]c4ccccc4c3CC(=O)N2)cc1.
What is the InChIKey of (17S)-N-(4-methoxyphenyl)-N-methyl-3,3,15-trioxo-3λ6-thia-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(22),5(13),7,9,11,19(23),20-heptaene-17-carboxamide?
The InChIKey is AGPRQISCKHPESN-SANMLTNESA-N. The full InChI is InChI=1S/C29H29N3O5S/c1-32(21-10-12-22(37-2)13-11-21)29(34)26-15-19-6-5-7-20(14-19)17-38(35,36)18-27-24(16-28(33)31-26)23-8-3-4-9-25(23)30-27/h3-14,26,30H,15-18H2,1-2H3,(H,31,33)/t26-/m0/s1.
What are the key properties of (17S)-N-(4-methoxyphenyl)-N-methyl-3,3,15-trioxo-3λ6-thia-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(22),5(13),7,9,11,19(23),20-heptaene-17-carboxamide?
(17S)-N-(4-methoxyphenyl)-N-methyl-3,3,15-trioxo-3λ6-thia-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(22),5(13),7,9,11,19(23),20-heptaene-17-carboxamide has a molecular weight of 531.63 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-N-(4-methoxyphenyl)-N-methyl-3,3,15-trioxo-3λ6-thia-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(22),5(13),7,9,11,19(23),20-heptaene-17-carboxamide is sourced from PubChem (CID 76901025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).