(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

C29H31N3O4S — CID 130286880

IUPAC(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
SMILESCOc1ccc(N(C)C[C@@H]2Cc3cccc(c3)CS(=O)(=O)Cc3[nH]c4ccccc4c3CC(=O)N2)cc1
InChIInChI=1S/C29H31N3O4S/c1-32(23-10-12-24(36-2)13-11-23)17-22-15-20-6-5-7-21(14-20)18-37(34,35)19-28-26(16-29(33)30-22)25-8-3-4-9-27(25)31-28/h3-14,22,31H,15-19H2,1-2H3,(H,30,33)/t22-/m0/s1
InChIKeyQVSBZQULHXYREC-QFIPXVFZSA-N
MW517.65 g/mol
LogP4.01
Rot. Bonds4

About (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

(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 (PubChem CID 130286880) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130286880
Molecular FormulaC29H31N3O4S
Molecular Weight517.65 g/mol
Exact Mass517.20
IUPAC Name(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
SMILESCOc1ccc(N(C)C[C@@H]2Cc3cccc(c3)CS(=O)(=O)Cc3[nH]c4ccccc4c3CC(=O)N2)cc1
InChIInChI=1S/C29H31N3O4S/c1-32(23-10-12-24(36-2)13-11-23)17-22-15-20-6-5-7-21(14-20)18-37(34,35)19-28-26(16-29(33)30-22)25-8-3-4-9-27(25)31-28/h3-14,22,31H,15-19H2,1-2H3,(H,30,33)/t22-/m0/s1
InChIKeyQVSBZQULHXYREC-QFIPXVFZSA-N
XLogP4.01
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(N(C)C[C@@H]2Cc3cccc(c3)CS(=O)(=O)Cc3[nH]c4ccccc4c3CC(=O)N2)cc1.
What is the InChIKey of (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?
The InChIKey is QVSBZQULHXYREC-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H31N3O4S/c1-32(23-10-12-24(36-2)13-11-23)17-22-15-20-6-5-7-21(14-20)18-37(34,35)19-28-26(16-29(33)30-22)25-8-3-4-9-27(25)31-28/h3-14,22,31H,15-19H2,1-2H3,(H,30,33)/t22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 517.65 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130286880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).