(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

C31H31NO3S — CID 153242789

IUPAC(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
SMILESCOc1ccc(N(C)C(=O)[C@H]2CC(=O)CC3=C(CSCc4cccc(c4)C2)Cc2ccccc23)cc1
InChIInChI=1S/C31H31NO3S/c1-32(26-10-12-28(35-2)13-11-26)31(34)24-15-21-6-5-7-22(14-21)19-36-20-25-16-23-8-3-4-9-29(23)30(25)18-27(33)17-24/h3-14,24H,15-20H2,1-2H3/t24-/m1/s1
InChIKeyWRTSTRIOJPWVLE-XMMPIXPASA-N
MW497.66 g/mol
LogP6.12
Rot. Bonds3

About (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

(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 (PubChem CID 153242789) has the molecular formula C31H31NO3S and a molecular weight of 497.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID153242789
Molecular FormulaC31H31NO3S
Molecular Weight497.66 g/mol
Exact Mass497.20
IUPAC Name(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
SMILESCOc1ccc(N(C)C(=O)[C@H]2CC(=O)CC3=C(CSCc4cccc(c4)C2)Cc2ccccc23)cc1
InChIInChI=1S/C31H31NO3S/c1-32(26-10-12-28(35-2)13-11-26)31(34)24-15-21-6-5-7-22(14-21)19-36-20-25-16-23-8-3-4-9-29(23)30(25)18-27(33)17-24/h3-14,24H,15-20H2,1-2H3/t24-/m1/s1
InChIKeyWRTSTRIOJPWVLE-XMMPIXPASA-N
XLogP6.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(N(C)C(=O)[C@H]2CC(=O)CC3=C(CSCc4cccc(c4)C2)Cc2ccccc23)cc1.
What is the InChIKey of (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?
The InChIKey is WRTSTRIOJPWVLE-XMMPIXPASA-N. The full InChI is InChI=1S/C31H31NO3S/c1-32(26-10-12-28(35-2)13-11-26)31(34)24-15-21-6-5-7-22(14-21)19-36-20-25-16-23-8-3-4-9-29(23)30(25)18-27(33)17-24/h3-14,24H,15-20H2,1-2H3/t24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 497.66 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 153242789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).