tert-butyl N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-4-carbamoyl-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C35H46ClN5O7 — CID 122626077

About tert-butyl N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-4-carbamoyl-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-4-carbamoyl-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 122626077) has the molecular formula C35H46ClN5O7 and a molecular weight of 684.23 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-4-carbamoyl-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-4-carbamoyl-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 122626077
• Molecular Formula: C35H46ClN5O7
• Molecular Weight: 684.23 g/mol
• Exact Mass: 683.31
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-4-carbamoyl-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COc1cnc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(N)=O)C[C@H]4/C=C\[C@H](C)CCC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)c2cccc(Cl)c12
• InChI: InChI=1S/C35H46ClN5O7/c1-19-9-7-10-20(2)28(39-33(45)48-34(3,4)5)31(43)41-18-22(15-25(41)29(42)40-35(32(37)44)16-21(35)14-13-19)47-30-23-11-8-12-24(36)27(23)26(46-6)17-38-30/h8,11-14,17,19-22,25,28H,7,9-10,15-16,18H2,1-6H3,(H2,37,44)(H,39,45)(H,40,42)/b14-13-/t19-,20-,21-,22-,25+,28+,35-/m1/s1
• InChIKey: JZDPVNUTQZOQPX-YCWOPZNZSA-N
• XLogP: 4.51
• TPSA: 162.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.23
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-4-carbamoyl-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-4-carbamoyl-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 122626077) is tert-butyl N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-4-carbamoyl-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-4-carbamoyl-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-4-carbamoyl-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1cnc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(N)=O)C[C@H]4/C=C\[C@H](C)CCC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)c2cccc(Cl)c12.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-4-carbamoyl-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is JZDPVNUTQZOQPX-YCWOPZNZSA-N. The full InChI is InChI=1S/C35H46ClN5O7/c1-19-9-7-10-20(2)28(39-33(45)48-34(3,4)5)31(43)41-18-22(15-25(41)29(42)40-35(32(37)44)16-21(35)14-13-19)47-30-23-11-8-12-24(36)27(23)26(46-6)17-38-30/h8,11-14,17,19-22,25,28H,7,9-10,15-16,18H2,1-6H3,(H2,37,44)(H,39,45)(H,40,42)/b14-13-/t19-,20-,21-,22-,25+,28+,35-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-4-carbamoyl-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-4-carbamoyl-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 684.23 g/mol, XLogP of 4.51, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-4-carbamoyl-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 122626077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).