(3R,12S,15S,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-12-methyl-2,14-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide

C44H55N5O8S — CID 90725071

About (3R,12S,15S,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-12-methyl-2,14-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide

(3R,12S,15S,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-12-methyl-2,14-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide (PubChem CID 90725071) has the molecular formula C44H55N5O8S and a molecular weight of 814.02 g/mol. Its IUPAC name is (3R,12S,15S,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-12-methyl-2,14-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide.

Molecular Properties

• Compound Name: (3R,12S,15S,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-12-methyl-2,14-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide
• PubChem CID: 90725071
• Molecular Formula: C44H55N5O8S
• Molecular Weight: 814.02 g/mol
• Exact Mass: 813.38
• IUPAC Name: (3R,12S,15S,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-12-methyl-2,14-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@](C)(C(=O)NS(=O)(=O)C5CC5)CC=CCCCCC[C@H](CC(=O)N5CCCCC5)C(=O)N4C3)cc(-c3ccccc3)nc2c1
• InChI: InChI=1S/C44H55N5O8S/c1-44(43(53)47-58(54,55)34-19-20-34)22-12-6-4-3-5-9-17-31(25-40(50)48-23-13-8-14-24-48)42(52)49-29-33(27-38(49)41(51)46-44)57-39-28-36(30-15-10-7-11-16-30)45-37-26-32(56-2)18-21-35(37)39/h6-7,10-12,15-16,18,21,26,28,31,33-34,38H,3-5,8-9,13-14,17,19-20,22-25,27,29H2,1-2H3,(H,46,51)(H,47,53)/t31-,33-,38+,44+/m1/s1
• InChIKey: SXFRKKFSBTTYEJ-CUBZGTBHSA-N
• XLogP: 5.67
• TPSA: 164.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.02
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,12S,15S,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-12-methyl-2,14-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide?

The IUPAC name of (3R,12S,15S,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-12-methyl-2,14-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide (CID 90725071) is (3R,12S,15S,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-12-methyl-2,14-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide.

What is the SMILES notation for (3R,12S,15S,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-12-methyl-2,14-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide?

The canonical SMILES for (3R,12S,15S,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-12-methyl-2,14-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@](C)(C(=O)NS(=O)(=O)C5CC5)CC=CCCCCC[C@H](CC(=O)N5CCCCC5)C(=O)N4C3)cc(-c3ccccc3)nc2c1.

What is the InChIKey of (3R,12S,15S,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-12-methyl-2,14-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide?

The InChIKey is SXFRKKFSBTTYEJ-CUBZGTBHSA-N. The full InChI is InChI=1S/C44H55N5O8S/c1-44(43(53)47-58(54,55)34-19-20-34)22-12-6-4-3-5-9-17-31(25-40(50)48-23-13-8-14-24-48)42(52)49-29-33(27-38(49)41(51)46-44)57-39-28-36(30-15-10-7-11-16-30)45-37-26-32(56-2)18-21-35(37)39/h6-7,10-12,15-16,18,21,26,28,31,33-34,38H,3-5,8-9,13-14,17,19-20,22-25,27,29H2,1-2H3,(H,46,51)(H,47,53)/t31-,33-,38+,44+/m1/s1.

What are the key properties of (3R,12S,15S,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-12-methyl-2,14-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide?

(3R,12S,15S,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-12-methyl-2,14-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide has a molecular weight of 814.02 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,12S,15S,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-12-methyl-2,14-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide is sourced from PubChem (CID 90725071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).