tert-butyl N-[(1S,4R,6S,7Z,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

About tert-butyl N-[(1S,4R,6S,7Z,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-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,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 71005498) has the molecular formula C38H50ClN5O9S and a molecular weight of 788.36 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-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,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID	71005498
Molecular Formula	C38H50ClN5O9S
Molecular Weight	788.36 g/mol
Exact Mass	787.30
IUPAC Name	tert-butyl N-[(1S,4R,6S,7Z,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-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(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCC(C)C[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)c2cccc(Cl)c12
InChI	InChI=1S/C38H50ClN5O9S/c1-21-10-7-8-11-23-18-38(23,35(47)43-54(49,50)25-14-15-25)42-32(45)28-17-24(52-33-26-12-9-13-27(39)30(26)29(51-6)19-40-33)20-44(28)34(46)31(22(2)16-21)41-36(48)53-37(3,4)5/h8-9,11-13,19,21-25,28,31H,7,10,14-18,20H2,1-6H3,(H,41,48)(H,42,45)(H,43,47)/b11-8-/t21?,22-,23-,24-,28+,31+,38-/m1/s1
InChIKey	WXQMKAQHSZJGMO-RFWXCJHHSA-N
XLogP	4.63
TPSA	182.33 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	7
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	788.36
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-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,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 71005498) is tert-butyl N-[(1S,4R,6S,7Z,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-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,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-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,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-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(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCC(C)C[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,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is WXQMKAQHSZJGMO-RFWXCJHHSA-N. The full InChI is InChI=1S/C38H50ClN5O9S/c1-21-10-7-8-11-23-18-38(23,35(47)43-54(49,50)25-14-15-25)42-32(45)28-17-24(52-33-26-12-9-13-27(39)30(26)29(51-6)19-40-33)20-44(28)34(46)31(22(2)16-21)41-36(48)53-37(3,4)5/h8-9,11-13,19,21-25,28,31H,7,10,14-18,20H2,1-6H3,(H,41,48)(H,42,45)(H,43,47)/b11-8-/t21?,22-,23-,24-,28+,31+,38-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-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,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 788.36 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,7Z,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 71005498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).