(1R,4R,6S,7Z,15R,17R)-17-[[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]methyl]-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

C38H46ClN5O6S2 — CID 129035251

About (1R,4R,6S,7Z,15R,17R)-17-[[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]methyl]-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

(1R,4R,6S,7Z,15R,17R)-17-[[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]methyl]-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (PubChem CID 129035251) has the molecular formula C38H46ClN5O6S2 and a molecular weight of 768.40 g/mol. Its IUPAC name is (1R,4R,6S,7Z,15R,17R)-17-[[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]methyl]-N-cyclopropylsulfonyl-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,7Z,15R,17R)-17-[[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]methyl]-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
• PubChem CID: 129035251
• Molecular Formula: C38H46ClN5O6S2
• Molecular Weight: 768.40 g/mol
• Exact Mass: 767.26
• IUPAC Name: (1R,4R,6S,7Z,15R,17R)-17-[[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]methyl]-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
• SMILES: COc1ccc2c(C[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1Cl
• InChI: InChI=1S/C38H46ClN5O6S2/c1-21(2)30-20-51-35(41-30)29-18-23(26-12-13-31(50-4)32(39)33(26)40-29)15-22-16-27-28(17-22)36(46)44(3)14-8-6-5-7-9-24-19-38(24,42-34(27)45)37(47)43-52(48,49)25-10-11-25/h7,9,12-13,18,20-22,24-25,27-28H,5-6,8,10-11,14-17,19H2,1-4H3,(H,42,45)(H,43,47)/b9-7-/t22-,24-,27-,28-,38-/m1/s1
• InChIKey: TYYXOFWWAIOIJA-MWCTUUIISA-N
• XLogP: 6.01
• TPSA: 147.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.40
LogP ≤ 5	6.01
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 (1R,4R,6S,7Z,15R,17R)-17-[[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]methyl]-N-cyclopropylsulfonyl-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,7Z,15R,17R)-17-[[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]methyl]-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (CID 129035251) is (1R,4R,6S,7Z,15R,17R)-17-[[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]methyl]-N-cyclopropylsulfonyl-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,7Z,15R,17R)-17-[[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]methyl]-N-cyclopropylsulfonyl-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,7Z,15R,17R)-17-[[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]methyl]-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is COc1ccc2c(C[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1Cl.

What is the InChIKey of (1R,4R,6S,7Z,15R,17R)-17-[[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]methyl]-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

The InChIKey is TYYXOFWWAIOIJA-MWCTUUIISA-N. The full InChI is InChI=1S/C38H46ClN5O6S2/c1-21(2)30-20-51-35(41-30)29-18-23(26-12-13-31(50-4)32(39)33(26)40-29)15-22-16-27-28(17-22)36(46)44(3)14-8-6-5-7-9-24-19-38(24,42-34(27)45)37(47)43-52(48,49)25-10-11-25/h7,9,12-13,18,20-22,24-25,27-28H,5-6,8,10-11,14-17,19H2,1-4H3,(H,42,45)(H,43,47)/b9-7-/t22-,24-,27-,28-,38-/m1/s1.

What are the key properties of (1R,4R,6S,7Z,15R,17R)-17-[[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]methyl]-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

(1R,4R,6S,7Z,15R,17R)-17-[[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]methyl]-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide has a molecular weight of 768.40 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,6S,7Z,15R,17R)-17-[[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]methyl]-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is sourced from PubChem (CID 129035251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).