cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C47H57N7O10S — CID 88914638

About cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 88914638) has the molecular formula C47H57N7O10S and a molecular weight of 912.08 g/mol. Its IUPAC name is cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 88914638
• Molecular Formula: C47H57N7O10S
• Molecular Weight: 912.08 g/mol
• Exact Mass: 911.39
• IUPAC Name: cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COc1cccc2c1nn1c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3ccc(OC(C)C)cc3)nc21
• InChI: InChI=1S/C47H57N7O10S/c1-28(2)62-32-20-18-29(19-21-32)37-25-40(54-42(48-37)35-15-11-17-39(61-3)41(35)51-54)63-33-24-38-43(55)50-47(45(57)52-65(59,60)34-22-23-34)26-30(47)12-7-5-4-6-8-16-36(44(56)53(38)27-33)49-46(58)64-31-13-9-10-14-31/h7,11-12,15,17-21,25,28,30-31,33-34,36,38H,4-6,8-10,13-14,16,22-24,26-27H2,1-3H3,(H,49,58)(H,50,55)(H,52,57)/b12-7-/t30-,33-,36+,38+,47-/m1/s1
• InChIKey: SCJLUSLEBSTPAM-QLJINOBJSA-N
• XLogP: 5.73
• TPSA: 208.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.08
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 88914638) is cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1cccc2c1nn1c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3ccc(OC(C)C)cc3)nc21.

What is the InChIKey of cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is SCJLUSLEBSTPAM-QLJINOBJSA-N. The full InChI is InChI=1S/C47H57N7O10S/c1-28(2)62-32-20-18-29(19-21-32)37-25-40(54-42(48-37)35-15-11-17-39(61-3)41(35)51-54)63-33-24-38-43(55)50-47(45(57)52-65(59,60)34-22-23-34)26-30(47)12-7-5-4-6-8-16-36(44(56)53(38)27-33)49-46(58)64-31-13-9-10-14-31/h7,11-12,15,17-21,25,28,30-31,33-34,36,38H,4-6,8-10,13-14,16,22-24,26-27H2,1-3H3,(H,49,58)(H,50,55)(H,52,57)/b12-7-/t30-,33-,36+,38+,47-/m1/s1.

What are the key properties of cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 912.08 g/mol, XLogP of 5.73, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 88914638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).