tert-butyl N-[1-[3-(dimethylsulfamoylamino)-5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate

C31H38FN7O5S — CID 165373904

About tert-butyl N-[1-[3-(dimethylsulfamoylamino)-5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-[3-(dimethylsulfamoylamino)-5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate (PubChem CID 165373904) has the molecular formula C31H38FN7O5S and a molecular weight of 639.75 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(dimethylsulfamoylamino)-5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[3-(dimethylsulfamoylamino)-5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate
• PubChem CID: 165373904
• Molecular Formula: C31H38FN7O5S
• Molecular Weight: 639.75 g/mol
• Exact Mass: 639.26
• IUPAC Name: tert-butyl N-[1-[3-(dimethylsulfamoylamino)-5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate
• SMILES: CN1C(=O)C2(CCC2)c2c1cnc1cc(F)c(-c3cnc(N4CC(N(C)C(=O)OC(C)(C)C)C4)c(NS(=O)(=O)N(C)C)c3)cc21
• InChI: InChI=1S/C31H38FN7O5S/c1-30(2,3)44-29(41)37(6)19-16-39(17-19)27-24(35-45(42,43)36(4)5)11-18(14-34-27)20-12-21-23(13-22(20)32)33-15-25-26(21)31(9-8-10-31)28(40)38(25)7/h11-15,19,35H,8-10,16-17H2,1-7H3
• InChIKey: GFVCVUYESAGVPY-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 128.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.75
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(dimethylsulfamoylamino)-5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[1-[3-(dimethylsulfamoylamino)-5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate (CID 165373904) is tert-butyl N-[1-[3-(dimethylsulfamoylamino)-5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[1-[3-(dimethylsulfamoylamino)-5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[1-[3-(dimethylsulfamoylamino)-5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate is CN1C(=O)C2(CCC2)c2c1cnc1cc(F)c(-c3cnc(N4CC(N(C)C(=O)OC(C)(C)C)C4)c(NS(=O)(=O)N(C)C)c3)cc21.

What is the InChIKey of tert-butyl N-[1-[3-(dimethylsulfamoylamino)-5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate?

The InChIKey is GFVCVUYESAGVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN7O5S/c1-30(2,3)44-29(41)37(6)19-16-39(17-19)27-24(35-45(42,43)36(4)5)11-18(14-34-27)20-12-21-23(13-22(20)32)33-15-25-26(21)31(9-8-10-31)28(40)38(25)7/h11-15,19,35H,8-10,16-17H2,1-7H3.

What are the key properties of tert-butyl N-[1-[3-(dimethylsulfamoylamino)-5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate?

tert-butyl N-[1-[3-(dimethylsulfamoylamino)-5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate has a molecular weight of 639.75 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-(dimethylsulfamoylamino)-5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 165373904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).