(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

C30H29N3O3S — CID 146974224

About (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

(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 (PubChem CID 146974224) has the molecular formula C30H29N3O3S and a molecular weight of 511.65 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 146974224
• Molecular Formula: C30H29N3O3S
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.19
• IUPAC Name: (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
• SMILES: COc1ccc(N(C)C(=O)[C@]23CC2c2cccc(c2)CSCc2[nH]c4ccccc4c2CC(=O)N3)cc1
• InChI: InChI=1S/C30H29N3O3S/c1-33(21-10-12-22(36-2)13-11-21)29(35)30-16-25(30)20-7-5-6-19(14-20)17-37-18-27-24(15-28(34)32-30)23-8-3-4-9-26(23)31-27/h3-14,25,31H,15-18H2,1-2H3,(H,32,34)/t25?,30-/m0/s1
• InChIKey: ANALPAKCBPDLJS-QNGSWNHHSA-N
• XLogP: 5.17
• TPSA: 74.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1ccc(N(C)C(=O)[C@]23CC2c2cccc(c2)CSCc2[nH]c4ccccc4c2CC(=O)N3)cc1.

What is the InChIKey of (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?

The InChIKey is ANALPAKCBPDLJS-QNGSWNHHSA-N. The full InChI is InChI=1S/C30H29N3O3S/c1-33(21-10-12-22(36-2)13-11-21)29(35)30-16-25(30)20-7-5-6-19(14-20)17-37-18-27-24(15-28(34)32-30)23-8-3-4-9-26(23)31-27/h3-14,25,31H,15-18H2,1-2H3,(H,32,34)/t25?,30-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 511.65 g/mol, XLogP of 5.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 146974224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).