propan-2-yl N-[(1'S,3R,4'R,6'R)-7-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadecane]-14'-yl]carbamate

C38H47ClF3N5O8S — CID 163807020

About propan-2-yl N-[(1'S,3R,4'R,6'R)-7-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadecane]-14'-yl]carbamate

propan-2-yl N-[(1'S,3R,4'R,6'R)-7-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadecane]-14'-yl]carbamate (PubChem CID 163807020) has the molecular formula C38H47ClF3N5O8S and a molecular weight of 826.33 g/mol. Its IUPAC name is propan-2-yl N-[(1'S,3R,4'R,6'R)-7-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadecane]-14'-yl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[(1'S,3R,4'R,6'R)-7-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadecane]-14'-yl]carbamate
• PubChem CID: 163807020
• Molecular Formula: C38H47ClF3N5O8S
• Molecular Weight: 826.33 g/mol
• Exact Mass: 825.28
• IUPAC Name: propan-2-yl N-[(1'S,3R,4'R,6'R)-7-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadecane]-14'-yl]carbamate
• SMILES: CC(C)OC(=O)NC1CCCCCCC[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@]3(CCc4c(c(C(F)(F)F)nc5c(Cl)cccc45)O3)CN2C1=O
• InChI: InChI=1S/C38H47ClF3N5O8S/c1-21(2)54-34(51)43-26-13-8-6-4-5-7-10-22-18-37(22,33(50)46-56(52,53)35(3)16-17-35)45-31(48)27-19-36(20-47(27)32(26)49)15-14-24-23-11-9-12-25(39)28(23)44-30(29(24)55-36)38(40,41)42/h9,11-12,21-22,26-27H,4-8,10,13-20H2,1-3H3,(H,43,51)(H,45,48)(H,46,50)/t22-,26?,27+,36-,37-/m1/s1
• InChIKey: NJWVGWAFYYMGQJ-XNOOJAPJSA-N
• XLogP: 5.69
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.33
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(1'S,3R,4'R,6'R)-7-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadecane]-14'-yl]carbamate?

The IUPAC name of propan-2-yl N-[(1'S,3R,4'R,6'R)-7-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadecane]-14'-yl]carbamate (CID 163807020) is propan-2-yl N-[(1'S,3R,4'R,6'R)-7-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadecane]-14'-yl]carbamate.

What is the SMILES notation for propan-2-yl N-[(1'S,3R,4'R,6'R)-7-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadecane]-14'-yl]carbamate?

The canonical SMILES for propan-2-yl N-[(1'S,3R,4'R,6'R)-7-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadecane]-14'-yl]carbamate is CC(C)OC(=O)NC1CCCCCCC[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@]3(CCc4c(c(C(F)(F)F)nc5c(Cl)cccc45)O3)CN2C1=O.

What is the InChIKey of propan-2-yl N-[(1'S,3R,4'R,6'R)-7-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadecane]-14'-yl]carbamate?

The InChIKey is NJWVGWAFYYMGQJ-XNOOJAPJSA-N. The full InChI is InChI=1S/C38H47ClF3N5O8S/c1-21(2)54-34(51)43-26-13-8-6-4-5-7-10-22-18-37(22,33(50)46-56(52,53)35(3)16-17-35)45-31(48)27-19-36(20-47(27)32(26)49)15-14-24-23-11-9-12-25(39)28(23)44-30(29(24)55-36)38(40,41)42/h9,11-12,21-22,26-27H,4-8,10,13-20H2,1-3H3,(H,43,51)(H,45,48)(H,46,50)/t22-,26?,27+,36-,37-/m1/s1.

What are the key properties of propan-2-yl N-[(1'S,3R,4'R,6'R)-7-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadecane]-14'-yl]carbamate?

propan-2-yl N-[(1'S,3R,4'R,6'R)-7-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadecane]-14'-yl]carbamate has a molecular weight of 826.33 g/mol, XLogP of 5.69, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[(1'S,3R,4'R,6'R)-7-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadecane]-14'-yl]carbamate is sourced from PubChem (CID 163807020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).