N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide

C25H28N4O4S — CID 26069996

IUPACN-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
SMILESC[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1
InChIInChI=1S/C25H28N4O4S/c1-16-5-3-6-17(2)29(16)34(32,33)20-11-9-19(10-12-20)26-24(30)18-8-13-21-22(15-18)27-23-7-4-14-28(23)25(21)31/h8-13,15-17H,3-7,14H2,1-2H3,(H,26,30)/t16-,17-/m0/s1
InChIKeyGZCBJSZDVZECPU-IRXDYDNUSA-N
MW480.59 g/mol
LogP3.55
Rot. Bonds4

About N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide

N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide (PubChem CID 26069996) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide.

Molecular Properties

Compound NameN-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
PubChem CID26069996
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC NameN-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
SMILESC[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1
InChIInChI=1S/C25H28N4O4S/c1-16-5-3-6-17(2)29(16)34(32,33)20-11-9-19(10-12-20)26-24(30)18-8-13-21-22(15-18)27-23-7-4-14-28(23)25(21)31/h8-13,15-17H,3-7,14H2,1-2H3,(H,26,30)/t16-,17-/m0/s1
InChIKeyGZCBJSZDVZECPU-IRXDYDNUSA-N
XLogP3.55
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 42906294
N-(4-acetamidophenyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 26718308
N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 26084892
N-(4-ethylsulfonylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 16604133
12-oxo-N-phenyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4816890
N-[3-(dimethylsulfamoyl)phenyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 8961586
N-(3-acetylphenyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 9095690
12-oxo-N-(4-phenylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 7598609
12-oxo-N-[4-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 7961971
N-(3,4-difluorophenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4588363
N-(2-fluorophenyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 8780410
N'-(cyclopentanecarbonyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide
CID 8873292

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide?
The IUPAC name of N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide (CID 26069996) is N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide.
What is the SMILES notation for N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide?
The canonical SMILES for N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide is C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1.
What is the InChIKey of N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide?
The InChIKey is GZCBJSZDVZECPU-IRXDYDNUSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-16-5-3-6-17(2)29(16)34(32,33)20-11-9-19(10-12-20)26-24(30)18-8-13-21-22(15-18)27-23-7-4-14-28(23)25(21)31/h8-13,15-17H,3-7,14H2,1-2H3,(H,26,30)/t16-,17-/m0/s1.
What are the key properties of N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide?
N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide has a molecular weight of 480.59 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide is sourced from PubChem (CID 26069996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).