(1R,4R,6S,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

C37H46N6O7S2 — CID 91333097

About (1R,4R,6S,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

(1R,4R,6S,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (PubChem CID 91333097) has the molecular formula C37H46N6O7S2 and a molecular weight of 750.94 g/mol. Its IUPAC name is (1R,4R,6S,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1R,4R,6S,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
• PubChem CID: 91333097
• Molecular Formula: C37H46N6O7S2
• Molecular Weight: 750.94 g/mol
• Exact Mass: 750.29
• IUPAC Name: (1R,4R,6S,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5C=CCCCCN(C)C(=O)[C@@H]4C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C37H46N6O7S2/c1-21(2)38-36-40-31(20-51-36)30-18-32(26-13-10-23(49-4)17-29(26)39-30)50-24-15-27-28(16-24)34(45)43(3)14-8-6-5-7-9-22-19-37(22,41-33(27)44)35(46)42-52(47,48)25-11-12-25/h7,9-10,13,17-18,20-22,24-25,27-28H,5-6,8,11-12,14-16,19H2,1-4H3,(H,38,40)(H,41,44)(H,42,46)/t22-,24-,27-,28-,37-/m1/s1
• InChIKey: VYSDFYMUIDAAMX-NYRCZDCYSA-N
• XLogP: 4.64
• TPSA: 168.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.94
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4R,6S,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

The IUPAC name of (1R,4R,6S,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (CID 91333097) is (1R,4R,6S,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

What is the SMILES notation for (1R,4R,6S,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

The canonical SMILES for (1R,4R,6S,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5C=CCCCCN(C)C(=O)[C@@H]4C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of (1R,4R,6S,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

The InChIKey is VYSDFYMUIDAAMX-NYRCZDCYSA-N. The full InChI is InChI=1S/C37H46N6O7S2/c1-21(2)38-36-40-31(20-51-36)30-18-32(26-13-10-23(49-4)17-29(26)39-30)50-24-15-27-28(16-24)34(45)43(3)14-8-6-5-7-9-22-19-37(22,41-33(27)44)35(46)42-52(47,48)25-11-12-25/h7,9-10,13,17-18,20-22,24-25,27-28H,5-6,8,11-12,14-16,19H2,1-4H3,(H,38,40)(H,41,44)(H,42,46)/t22-,24-,27-,28-,37-/m1/s1.

What are the key properties of (1R,4R,6S,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

(1R,4R,6S,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide has a molecular weight of 750.94 g/mol, XLogP of 4.64, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,6S,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is sourced from PubChem (CID 91333097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).