[(1S,5S)-3-bicyclo[3.1.0]hexanyl]-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

C42H54ClN5O9S — CID 122614010

About [(1S,5S)-3-bicyclo[3.1.0]hexanyl]-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

[(1S,5S)-3-bicyclo[3.1.0]hexanyl]-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (PubChem CID 122614010) has the molecular formula C42H54ClN5O9S and a molecular weight of 840.44 g/mol. Its IUPAC name is [(1S,5S)-3-bicyclo[3.1.0]hexanyl]-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

Molecular Properties

• Compound Name: [(1S,5S)-3-bicyclo[3.1.0]hexanyl]-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• PubChem CID: 122614010
• Molecular Formula: C42H54ClN5O9S
• Molecular Weight: 840.44 g/mol
• Exact Mass: 839.33
• IUPAC Name: [(1S,5S)-3-bicyclo[3.1.0]hexanyl]-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• SMILES: CCCOc1cc2c(Cl)cccc2c(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CC[C@H](C)C[C@@H](C)[C@H](N(C(=O)O)C4C[C@@H]5C[C@H]5C4)C(=O)N3C2)n1
• InChI: InChI=1S/C42H54ClN5O9S/c1-4-14-56-35-20-32-31(10-7-11-33(32)43)38(44-35)57-29-19-34-37(49)45-42(40(51)46-58(54,55)30-12-13-30)21-27(42)9-6-5-8-23(2)15-24(3)36(39(50)47(34)22-29)48(41(52)53)28-17-25-16-26(25)18-28/h6-7,9-11,20,23-30,34,36H,4-5,8,12-19,21-22H2,1-3H3,(H,45,49)(H,46,51)(H,52,53)/b9-6-/t23-,24+,25-,26-,27+,29+,34-,36-,42+/m0/s1
• InChIKey: MZYVRFPQGACKSM-GSOHBCANSA-N
• XLogP: 5.67
• TPSA: 184.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.44
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
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 [(1S,5S)-3-bicyclo[3.1.0]hexanyl]-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The IUPAC name of [(1S,5S)-3-bicyclo[3.1.0]hexanyl]-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (CID 122614010) is [(1S,5S)-3-bicyclo[3.1.0]hexanyl]-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

What is the SMILES notation for [(1S,5S)-3-bicyclo[3.1.0]hexanyl]-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The canonical SMILES for [(1S,5S)-3-bicyclo[3.1.0]hexanyl]-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is CCCOc1cc2c(Cl)cccc2c(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CC[C@H](C)C[C@@H](C)[C@H](N(C(=O)O)C4C[C@@H]5C[C@H]5C4)C(=O)N3C2)n1.

What is the InChIKey of [(1S,5S)-3-bicyclo[3.1.0]hexanyl]-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The InChIKey is MZYVRFPQGACKSM-GSOHBCANSA-N. The full InChI is InChI=1S/C42H54ClN5O9S/c1-4-14-56-35-20-32-31(10-7-11-33(32)43)38(44-35)57-29-19-34-37(49)45-42(40(51)46-58(54,55)30-12-13-30)21-27(42)9-6-5-8-23(2)15-24(3)36(39(50)47(34)22-29)48(41(52)53)28-17-25-16-26(25)18-28/h6-7,9-11,20,23-30,34,36H,4-5,8,12-19,21-22H2,1-3H3,(H,45,49)(H,46,51)(H,52,53)/b9-6-/t23-,24+,25-,26-,27+,29+,34-,36-,42+/m0/s1.

What are the key properties of [(1S,5S)-3-bicyclo[3.1.0]hexanyl]-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

[(1S,5S)-3-bicyclo[3.1.0]hexanyl]-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid has a molecular weight of 840.44 g/mol, XLogP of 5.67, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5S)-3-bicyclo[3.1.0]hexanyl]-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propoxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is sourced from PubChem (CID 122614010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).