N-[2-(1H-benzimidazole-2-carbonyl)-3,8,8-trimethyl-6-oxo-1,3,4,7,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-1H-indole-2-carboxamide

C28H30N6O3 — CID 123433546

IUPACN-[2-(1H-benzimidazole-2-carbonyl)-3,8,8-trimethyl-6-oxo-1,3,4,7,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-1H-indole-2-carboxamide
SMILESCC1CN2C(=O)C(NC(=O)c3cc4ccccc4[nH]3)C(C)(C)CC2CN1C(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C28H30N6O3/c1-16-14-34-18(15-33(16)27(37)24-30-20-10-6-7-11-21(20)31-24)13-28(2,3)23(26(34)36)32-25(35)22-12-17-8-4-5-9-19(17)29-22/h4-12,16,18,23,29H,13-15H2,1-3H3,(H,30,31)(H,32,35)
InChIKeyXBKRRZSRPFZKGC-UHFFFAOYSA-N
MW498.59 g/mol
LogP3.31
Rot. Bonds3

About N-[2-(1H-benzimidazole-2-carbonyl)-3,8,8-trimethyl-6-oxo-1,3,4,7,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-1H-indole-2-carboxamide

N-[2-(1H-benzimidazole-2-carbonyl)-3,8,8-trimethyl-6-oxo-1,3,4,7,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-1H-indole-2-carboxamide (PubChem CID 123433546) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is N-[2-(1H-benzimidazole-2-carbonyl)-3,8,8-trimethyl-6-oxo-1,3,4,7,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-benzimidazole-2-carbonyl)-3,8,8-trimethyl-6-oxo-1,3,4,7,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-1H-indole-2-carboxamide
PubChem CID123433546
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC NameN-[2-(1H-benzimidazole-2-carbonyl)-3,8,8-trimethyl-6-oxo-1,3,4,7,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-1H-indole-2-carboxamide
SMILESCC1CN2C(=O)C(NC(=O)c3cc4ccccc4[nH]3)C(C)(C)CC2CN1C(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C28H30N6O3/c1-16-14-34-18(15-33(16)27(37)24-30-20-10-6-7-11-21(20)31-24)13-28(2,3)23(26(34)36)32-25(35)22-12-17-8-4-5-9-19(17)29-22/h4-12,16,18,23,29H,13-15H2,1-3H3,(H,30,31)(H,32,35)
InChIKeyXBKRRZSRPFZKGC-UHFFFAOYSA-N
XLogP3.31
TPSA114.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[2-(1H-benzimidazole-2-carbonyl)-3,8,8-trimethyl-6-oxo-1,3,4,7,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-1H-indole-2-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-[(4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
CID 143931521
N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
CID 67072546
N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide;N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
CID 134247303
(2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-benzyl-4-(1H-indol-2-yl)butane-1,4-dione
CID 58286464
N-[(2S)-1-[4-(1H-benzimidazole-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 53340536
N-[1-[5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]-6-fluoro-5-phosphanyl-1H-indole-2-carboxamide
CID 91244855
(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-tert-butyl-4-(6-methyl-1H-indol-2-yl)butane-1,4-dione
CID 58286392
N-(3-methylcyclopentyl)-1H-indole-2-carboxamide
CID 114550625
N-(1-methyl-5-oxopyrrolidin-3-yl)-1H-indole-2-carboxamide
CID 110474030
N-[(3S)-2-[(4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-methylpentyl]-7-fluoro-1H-indole-2-carboxamide
CID 143931541
N-(3,4-dimethylcyclohexyl)-1H-indole-2-carboxamide
CID 64742784
tert-butyl 5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 76741279

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazole-2-carbonyl)-3,8,8-trimethyl-6-oxo-1,3,4,7,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[2-(1H-benzimidazole-2-carbonyl)-3,8,8-trimethyl-6-oxo-1,3,4,7,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-1H-indole-2-carboxamide (CID 123433546) is N-[2-(1H-benzimidazole-2-carbonyl)-3,8,8-trimethyl-6-oxo-1,3,4,7,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-(1H-benzimidazole-2-carbonyl)-3,8,8-trimethyl-6-oxo-1,3,4,7,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-(1H-benzimidazole-2-carbonyl)-3,8,8-trimethyl-6-oxo-1,3,4,7,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-1H-indole-2-carboxamide is CC1CN2C(=O)C(NC(=O)c3cc4ccccc4[nH]3)C(C)(C)CC2CN1C(=O)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[2-(1H-benzimidazole-2-carbonyl)-3,8,8-trimethyl-6-oxo-1,3,4,7,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-1H-indole-2-carboxamide?
The InChIKey is XBKRRZSRPFZKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-16-14-34-18(15-33(16)27(37)24-30-20-10-6-7-11-21(20)31-24)13-28(2,3)23(26(34)36)32-25(35)22-12-17-8-4-5-9-19(17)29-22/h4-12,16,18,23,29H,13-15H2,1-3H3,(H,30,31)(H,32,35).
What are the key properties of N-[2-(1H-benzimidazole-2-carbonyl)-3,8,8-trimethyl-6-oxo-1,3,4,7,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-1H-indole-2-carboxamide?
N-[2-(1H-benzimidazole-2-carbonyl)-3,8,8-trimethyl-6-oxo-1,3,4,7,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-1H-indole-2-carboxamide has a molecular weight of 498.59 g/mol, XLogP of 3.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-benzimidazole-2-carbonyl)-3,8,8-trimethyl-6-oxo-1,3,4,7,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 123433546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).