(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

C30H33N3O3 — CID 130286854

About (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

(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 (PubChem CID 130286854) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 130286854
• Molecular Formula: C30H33N3O3
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.25
• IUPAC Name: (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
• SMILES: COc1ccc(N(C)C(=O)[C@@H]2Cc3cccc(c3)CCCc3[nH]c4ccccc4c3CC(O)N2)cc1
• InChI: InChI=1S/C30H33N3O3/c1-33(22-13-15-23(36-2)16-14-22)30(35)28-18-21-9-5-7-20(17-21)8-6-12-27-25(19-29(34)32-28)24-10-3-4-11-26(24)31-27/h3-5,7,9-11,13-17,28-29,31-32,34H,6,8,12,18-19H2,1-2H3/t28-,29?/m0/s1
• InChIKey: AFZKKDRMLCSRJE-XLTVJXRZSA-N
• XLogP: 4.39
• TPSA: 77.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
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 (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1ccc(N(C)C(=O)[C@@H]2Cc3cccc(c3)CCCc3[nH]c4ccccc4c3CC(O)N2)cc1.

What is the InChIKey of (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?

The InChIKey is AFZKKDRMLCSRJE-XLTVJXRZSA-N. The full InChI is InChI=1S/C30H33N3O3/c1-33(22-13-15-23(36-2)16-14-22)30(35)28-18-21-9-5-7-20(17-21)8-6-12-27-25(19-29(34)32-28)24-10-3-4-11-26(24)31-27/h3-5,7,9-11,13-17,28-29,31-32,34H,6,8,12,18-19H2,1-2H3/t28-,29?/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 483.61 g/mol, XLogP of 4.39, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 130286854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).