(3aR,7aS)-5-(2-ethoxy-3H-benzimidazole-5-carbonyl)-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one

C17H21N5O3 — CID 120965768

IUPAC(3aR,7aS)-5-(2-ethoxy-3H-benzimidazole-5-carbonyl)-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
SMILESCCOc1nc2ccc(C(=O)N3CC[C@H]4[C@@H](C3)NC(=O)N4C)cc2[nH]1
InChIInChI=1S/C17H21N5O3/c1-3-25-16-18-11-5-4-10(8-12(11)19-16)15(23)22-7-6-14-13(9-22)20-17(24)21(14)2/h4-5,8,13-14H,3,6-7,9H2,1-2H3,(H,18,19)(H,20,24)/t13-,14+/m1/s1
InChIKeyGEBIAORJTBFPOZ-KGLIPLIRSA-N
MW343.39 g/mol
LogP1.20
Rot. Bonds3

About (3aR,7aS)-5-(2-ethoxy-3H-benzimidazole-5-carbonyl)-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one

(3aR,7aS)-5-(2-ethoxy-3H-benzimidazole-5-carbonyl)-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one (PubChem CID 120965768) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is (3aR,7aS)-5-(2-ethoxy-3H-benzimidazole-5-carbonyl)-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name(3aR,7aS)-5-(2-ethoxy-3H-benzimidazole-5-carbonyl)-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
PubChem CID120965768
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name(3aR,7aS)-5-(2-ethoxy-3H-benzimidazole-5-carbonyl)-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
SMILESCCOc1nc2ccc(C(=O)N3CC[C@H]4[C@@H](C3)NC(=O)N4C)cc2[nH]1
InChIInChI=1S/C17H21N5O3/c1-3-25-16-18-11-5-4-10(8-12(11)19-16)15(23)22-7-6-14-13(9-22)20-17(24)21(14)2/h4-5,8,13-14H,3,6-7,9H2,1-2H3,(H,18,19)(H,20,24)/t13-,14+/m1/s1
InChIKeyGEBIAORJTBFPOZ-KGLIPLIRSA-N
XLogP1.20
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,7aS)-5-(2-ethoxy-3H-benzimidazole-5-carbonyl)-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one with MolForge

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Related Compounds

[4-(2-ethoxy-3H-benzimidazole-5-carbonyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 136538502
(2-ethoxy-3H-benzimidazol-5-yl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 128990361
(3R)-1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 125025602
1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 110089596
2-ethoxy-N-[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-3H-benzimidazole-5-carboxamide
CID 136537798
(3aR,7aS)-1-(2-methoxyethyl)-5-(2-methyl-1,3-benzoxazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 120963795
(3-ethoxypiperidin-1-yl)-quinoxalin-6-ylmethanone
CID 16734283
[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone
CID 70771527
2-[1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-3-yl]acetic acid
CID 110095906
1-[4-(2-ethyl-3H-benzimidazole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 110800078
methyl 4-(2-ethyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate
CID 110803344
(6R)-1-methyl-4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepane-6-carboxamide
CID 124964373

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5-(2-ethoxy-3H-benzimidazole-5-carbonyl)-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The IUPAC name of (3aR,7aS)-5-(2-ethoxy-3H-benzimidazole-5-carbonyl)-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one (CID 120965768) is (3aR,7aS)-5-(2-ethoxy-3H-benzimidazole-5-carbonyl)-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for (3aR,7aS)-5-(2-ethoxy-3H-benzimidazole-5-carbonyl)-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The canonical SMILES for (3aR,7aS)-5-(2-ethoxy-3H-benzimidazole-5-carbonyl)-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one is CCOc1nc2ccc(C(=O)N3CC[C@H]4[C@@H](C3)NC(=O)N4C)cc2[nH]1.
What is the InChIKey of (3aR,7aS)-5-(2-ethoxy-3H-benzimidazole-5-carbonyl)-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The InChIKey is GEBIAORJTBFPOZ-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-3-25-16-18-11-5-4-10(8-12(11)19-16)15(23)22-7-6-14-13(9-22)20-17(24)21(14)2/h4-5,8,13-14H,3,6-7,9H2,1-2H3,(H,18,19)(H,20,24)/t13-,14+/m1/s1.
What are the key properties of (3aR,7aS)-5-(2-ethoxy-3H-benzimidazole-5-carbonyl)-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
(3aR,7aS)-5-(2-ethoxy-3H-benzimidazole-5-carbonyl)-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one has a molecular weight of 343.39 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-(2-ethoxy-3H-benzimidazole-5-carbonyl)-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 120965768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).