[(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C42H53N5O10S — CID 71005231

About [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

[(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 71005231) has the molecular formula C42H53N5O10S and a molecular weight of 819.98 g/mol. Its IUPAC name is [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 71005231
• Molecular Formula: C42H53N5O10S
• Molecular Weight: 819.98 g/mol
• Exact Mass: 819.35
• IUPAC Name: [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: C[C@@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nccc4c5c(ccc34)OCCO5)CN2C(=O)[C@@H](NC(=O)OC2C[C@@H]3C[C@@H]3C2)[C@H](C)C1
• InChI: InChI=1S/C42H53N5O10S/c1-23-6-4-5-7-27-21-42(27,39(50)46-58(52,53)41(3)11-12-41)45-36(48)32-20-29(56-37-31-8-9-33-35(55-15-14-54-33)30(31)10-13-43-37)22-47(32)38(49)34(24(2)16-23)44-40(51)57-28-18-25-17-26(25)19-28/h5,7-10,13,23-29,32,34H,4,6,11-12,14-22H2,1-3H3,(H,44,51)(H,45,48)(H,46,50)/b7-5-/t23-,24-,25-,26+,27-,28?,29-,32+,34+,42-/m1/s1
• InChIKey: DIWCFYWUAAULCU-YAZUTQJUSA-N
• XLogP: 4.13
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.98
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 71005231) is [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is C[C@@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nccc4c5c(ccc34)OCCO5)CN2C(=O)[C@@H](NC(=O)OC2C[C@@H]3C[C@@H]3C2)[C@H](C)C1.

What is the InChIKey of [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is DIWCFYWUAAULCU-YAZUTQJUSA-N. The full InChI is InChI=1S/C42H53N5O10S/c1-23-6-4-5-7-27-21-42(27,39(50)46-58(52,53)41(3)11-12-41)45-36(48)32-20-29(56-37-31-8-9-33-35(55-15-14-54-33)30(31)10-13-43-37)22-47(32)38(49)34(24(2)16-23)44-40(51)57-28-18-25-17-26(25)19-28/h5,7-10,13,23-29,32,34H,4,6,11-12,14-22H2,1-3H3,(H,44,51)(H,45,48)(H,46,50)/b7-5-/t23-,24-,25-,26+,27-,28?,29-,32+,34+,42-/m1/s1.

What are the key properties of [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

[(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 819.98 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 71005231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).