(2S)-N-[(7S,8aS)-2-cyclohexyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-(methylamino)propanamide

C17H28N4O3 — CID 7051234

IUPAC(2S)-N-[(7S,8aS)-2-cyclohexyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCN2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C1
InChIInChI=1S/C17H28N4O3/c1-11(18-2)15(22)19-12-8-9-20-14(10-12)16(23)21(17(20)24)13-6-4-3-5-7-13/h11-14,18H,3-10H2,1-2H3,(H,19,22)/t11-,12-,14-/m0/s1
InChIKeyOXMRNJANCQPUPH-OBJOEFQTSA-N
MW336.44 g/mol
LogP0.84
Rot. Bonds4

About (2S)-N-[(7S,8aS)-2-cyclohexyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-(methylamino)propanamide

(2S)-N-[(7S,8aS)-2-cyclohexyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-(methylamino)propanamide (PubChem CID 7051234) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is (2S)-N-[(7S,8aS)-2-cyclohexyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(7S,8aS)-2-cyclohexyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-(methylamino)propanamide
PubChem CID7051234
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name(2S)-N-[(7S,8aS)-2-cyclohexyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCN2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C1
InChIInChI=1S/C17H28N4O3/c1-11(18-2)15(22)19-12-8-9-20-14(10-12)16(23)21(17(20)24)13-6-4-3-5-7-13/h11-14,18H,3-10H2,1-2H3,(H,19,22)/t11-,12-,14-/m0/s1
InChIKeyOXMRNJANCQPUPH-OBJOEFQTSA-N
XLogP0.84
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze (2S)-N-[(7S,8aS)-2-cyclohexyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-(methylamino)propanamide with MolForge

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Related Compounds

Octahydroimidazolidino(1,5-a)pyridine-1,3-dione
CID 10654438
L-Prolinamide, N-((hexahydro-1-methyl-2,6-dioxo-4-pyrimidinyl)carbonyl)-L-norvalyl-, (S)-, hemihydrate
CID 3080380
(4S)-N-[(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-1-oxopentan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide
CID 44307669
5-[3-(4-Cyclohexylpiperazin-1-yl)-3-oxopropyl]imidazolidine-2,4-dione
CID 164624149
1-[(3R,8S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-cyclohexylurea
CID 11865770
1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-propan-2-ylurea
CID 26762149
3-[(4R,7S,8aS)-1-oxo-7-(propan-2-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-cyclopropylpropanamide
CID 26762754
1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-propan-2-ylurea
CID 26762941
1-[(4R,7S,8aS)-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-propan-2-ylurea
CID 26763012
3-[(4R,7S,8aS)-1-oxo-7-(propan-2-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide
CID 26763045
N-cyclohexyl-N'-[(2S,5aR,10aS)-5,10-dioxooctahydro-1H,5H-dipyrrolo[1,2-a:1',2'-d]pyrazin-2-yl]urea
CID 40592440
1-methyl-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl)-1-propan-2-ylurea
CID 128694201

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(7S,8aS)-2-cyclohexyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(7S,8aS)-2-cyclohexyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-(methylamino)propanamide (CID 7051234) is (2S)-N-[(7S,8aS)-2-cyclohexyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(7S,8aS)-2-cyclohexyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(7S,8aS)-2-cyclohexyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H]1CCN2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C1.
What is the InChIKey of (2S)-N-[(7S,8aS)-2-cyclohexyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-(methylamino)propanamide?
The InChIKey is OXMRNJANCQPUPH-OBJOEFQTSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-11(18-2)15(22)19-12-8-9-20-14(10-12)16(23)21(17(20)24)13-6-4-3-5-7-13/h11-14,18H,3-10H2,1-2H3,(H,19,22)/t11-,12-,14-/m0/s1.
What are the key properties of (2S)-N-[(7S,8aS)-2-cyclohexyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-(methylamino)propanamide?
(2S)-N-[(7S,8aS)-2-cyclohexyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-(methylamino)propanamide has a molecular weight of 336.44 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(7S,8aS)-2-cyclohexyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 7051234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).