(3aR,7aS)-5-(imidazo[1,5-a]pyridine-6-carbonyl)-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one

C17H21N5O3 — CID 120963797

IUPAC(3aR,7aS)-5-(imidazo[1,5-a]pyridine-6-carbonyl)-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
SMILESCOCCN1C(=O)N[C@@H]2CN(C(=O)c3ccc4cncn4c3)CC[C@@H]21
InChIInChI=1S/C17H21N5O3/c1-25-7-6-22-15-4-5-20(10-14(15)19-17(22)24)16(23)12-2-3-13-8-18-11-21(13)9-12/h2-3,8-9,11,14-15H,4-7,10H2,1H3,(H,19,24)/t14-,15+/m1/s1
InChIKeyNVLVKWWUMLBYQT-CABCVRRESA-N
MW343.39 g/mol
LogP0.59
Rot. Bonds4

About (3aR,7aS)-5-(imidazo[1,5-a]pyridine-6-carbonyl)-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one

(3aR,7aS)-5-(imidazo[1,5-a]pyridine-6-carbonyl)-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one (PubChem CID 120963797) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is (3aR,7aS)-5-(imidazo[1,5-a]pyridine-6-carbonyl)-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name(3aR,7aS)-5-(imidazo[1,5-a]pyridine-6-carbonyl)-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
PubChem CID120963797
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name(3aR,7aS)-5-(imidazo[1,5-a]pyridine-6-carbonyl)-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
SMILESCOCCN1C(=O)N[C@@H]2CN(C(=O)c3ccc4cncn4c3)CC[C@@H]21
InChIInChI=1S/C17H21N5O3/c1-25-7-6-22-15-4-5-20(10-14(15)19-17(22)24)16(23)12-2-3-13-8-18-11-21(13)9-12/h2-3,8-9,11,14-15H,4-7,10H2,1H3,(H,19,24)/t14-,15+/m1/s1
InChIKeyNVLVKWWUMLBYQT-CABCVRRESA-N
XLogP0.59
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,7aS)-5-(imidazo[1,5-a]pyridine-6-carbonyl)-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one with MolForge

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Related Compounds

(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
(3aS,7aR)-1-(2-methoxyethyl)-5-[2-(1-methylpyrazol-4-yl)propanoyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 139018573
(3aR,7aS)-5-(3-chloro-5-fluorobenzoyl)-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 120963816
2-(dimethylamino)-4-[1-(imidazo[1,5-a]pyridine-6-carbonyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 137246916
(4aR,8aS)-1-(2-methoxyethyl)-6-(4-phenylbenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 118755495
(2R,3R)-1-(imidazo[1,5-a]pyridine-6-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122116730
3-(2-methoxyethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one
CID 90039232
(3aR,7aS)-1-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 120949111
[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-imidazo[1,5-a]pyridin-6-ylmethanone
CID 120965616
(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
1-(2-methoxyethyl)-5-[3-(2-oxoimidazolidin-1-yl)piperidine-1-carbonyl]pyridin-2-one
CID 56800020
N-(cyclopropylmethylsulfonyl)imidazo[1,5-a]pyridine-6-carboxamide
CID 167768598

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5-(imidazo[1,5-a]pyridine-6-carbonyl)-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The IUPAC name of (3aR,7aS)-5-(imidazo[1,5-a]pyridine-6-carbonyl)-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one (CID 120963797) is (3aR,7aS)-5-(imidazo[1,5-a]pyridine-6-carbonyl)-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for (3aR,7aS)-5-(imidazo[1,5-a]pyridine-6-carbonyl)-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The canonical SMILES for (3aR,7aS)-5-(imidazo[1,5-a]pyridine-6-carbonyl)-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one is COCCN1C(=O)N[C@@H]2CN(C(=O)c3ccc4cncn4c3)CC[C@@H]21.
What is the InChIKey of (3aR,7aS)-5-(imidazo[1,5-a]pyridine-6-carbonyl)-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The InChIKey is NVLVKWWUMLBYQT-CABCVRRESA-N. The full InChI is InChI=1S/C17H21N5O3/c1-25-7-6-22-15-4-5-20(10-14(15)19-17(22)24)16(23)12-2-3-13-8-18-11-21(13)9-12/h2-3,8-9,11,14-15H,4-7,10H2,1H3,(H,19,24)/t14-,15+/m1/s1.
What are the key properties of (3aR,7aS)-5-(imidazo[1,5-a]pyridine-6-carbonyl)-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
(3aR,7aS)-5-(imidazo[1,5-a]pyridine-6-carbonyl)-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one has a molecular weight of 343.39 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-(imidazo[1,5-a]pyridine-6-carbonyl)-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 120963797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).