1-[(7S,8aS)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea

C14H22N4O3 — CID 172884895

IUPAC1-[(7S,8aS)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea
SMILESC=CCN1C(=O)[C@@H]2C[C@@H](NC(=O)NC(C)C)CCN2C1=O
InChIInChI=1S/C14H22N4O3/c1-4-6-18-12(19)11-8-10(5-7-17(11)14(18)21)16-13(20)15-9(2)3/h4,9-11H,1,5-8H2,2-3H3,(H2,15,16,20)/t10-,11-/m0/s1
InChIKeyKNOHINULIMVNPC-QWRGUYRKSA-N
MW294.36 g/mol
LogP0.68
Rot. Bonds4

About 1-[(7S,8aS)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea

1-[(7S,8aS)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea (PubChem CID 172884895) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is 1-[(7S,8aS)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(7S,8aS)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea
PubChem CID172884895
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name1-[(7S,8aS)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea
SMILESC=CCN1C(=O)[C@@H]2C[C@@H](NC(=O)NC(C)C)CCN2C1=O
InChIInChI=1S/C14H22N4O3/c1-4-6-18-12(19)11-8-10(5-7-17(11)14(18)21)16-13(20)15-9(2)3/h4,9-11H,1,5-8H2,2-3H3,(H2,15,16,20)/t10-,11-/m0/s1
InChIKeyKNOHINULIMVNPC-QWRGUYRKSA-N
XLogP0.68
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]pyrrolidine-2-carboxamide
CID 47070662
N-hexyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-2-carboxamide
CID 25098020
6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;ethane
CID 145026637
1-(2,8-Dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl)-3-prop-2-enylurea
CID 3376500
N-(1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl)-2-methylsulfanylacetamide
CID 3512028
1-(1,4-Dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-3-prop-2-enylurea
CID 3557872
1-(1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl)-3-propan-2-ylurea
CID 3717491
1-(2,8-Dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl)-3-prop-2-enylurea
CID 4356562
N-(2-cyclohexyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl)-2-(methylamino)propanamide
CID 5020431
N-[(7S,8aS)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide
CID 7050290
[(2S)-1-[[(7S,8aS)-2-cyclohexyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]amino]-1-oxopropan-2-yl]-methylazanium
CID 7051233
(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

Frequently Asked Questions

What is the IUPAC name of 1-[(7S,8aS)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[(7S,8aS)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea (CID 172884895) is 1-[(7S,8aS)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(7S,8aS)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(7S,8aS)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea is C=CCN1C(=O)[C@@H]2C[C@@H](NC(=O)NC(C)C)CCN2C1=O.
What is the InChIKey of 1-[(7S,8aS)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea?
The InChIKey is KNOHINULIMVNPC-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-4-6-18-12(19)11-8-10(5-7-17(11)14(18)21)16-13(20)15-9(2)3/h4,9-11H,1,5-8H2,2-3H3,(H2,15,16,20)/t10-,11-/m0/s1.
What are the key properties of 1-[(7S,8aS)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea?
1-[(7S,8aS)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea has a molecular weight of 294.36 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S,8aS)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea is sourced from PubChem (CID 172884895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).