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

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

tert-butyl N-[(1S,4R,7Z,14S,18R)-18-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 177382102) has the molecular formula C36H46ClN5O9S and a molecular weight of 760.31 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,7Z,14S,18R)-18-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-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,7Z,14S,18R)-18-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID	177382102
Molecular Formula	C36H46ClN5O9S
Molecular Weight	760.31 g/mol
Exact Mass	759.27
IUPAC Name	tert-butyl N-[(1S,4R,7Z,14S,18R)-18-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-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)CC4/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)c2cc(Cl)ccc12
InChI	InChI=1S/C36H46ClN5O9S/c1-35(2,3)51-34(46)39-27-11-9-7-5-6-8-10-21-18-36(21,33(45)41-52(47,48)24-13-14-24)40-30(43)28-17-23(20-42(28)32(27)44)50-31-26-16-22(37)12-15-25(26)29(49-4)19-38-31/h8,10,12,15-16,19,21,23-24,27-28H,5-7,9,11,13-14,17-18,20H2,1-4H3,(H,39,46)(H,40,43)(H,41,45)/b10-8-/t21?,23-,27+,28+,36-/m1/s1
InChIKey	ZFAXEHOMXOFIQU-OPELNAESSA-N
XLogP	4.14
TPSA	182.33 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	7
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	760.31
LogP ≤ 5	4.14
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,7Z,14S,18R)-18-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-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,7Z,14S,18R)-18-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 177382102) is tert-butyl N-[(1S,4R,7Z,14S,18R)-18-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-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,7Z,14S,18R)-18-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-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,7Z,14S,18R)-18-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-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)CC4/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)c2cc(Cl)ccc12.

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

The InChIKey is ZFAXEHOMXOFIQU-OPELNAESSA-N. The full InChI is InChI=1S/C36H46ClN5O9S/c1-35(2,3)51-34(46)39-27-11-9-7-5-6-8-10-21-18-36(21,33(45)41-52(47,48)24-13-14-24)40-30(43)28-17-23(20-42(28)32(27)44)50-31-26-16-22(37)12-15-25(26)29(49-4)19-38-31/h8,10,12,15-16,19,21,23-24,27-28H,5-7,9,11,13-14,17-18,20H2,1-4H3,(H,39,46)(H,40,43)(H,41,45)/b10-8-/t21?,23-,27+,28+,36-/m1/s1.

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

tert-butyl N-[(1S,4R,7Z,14S,18R)-18-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 760.31 g/mol, XLogP of 4.14, 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,7Z,14S,18R)-18-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 177382102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).