(7aS)-2-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione

C18H23N3O3 — CID 167748962

IUPAC(7aS)-2-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
SMILESC[C@@]12CCCN1C(=O)N(C1CCC(O)(c3cccnc3)CC1)C2=O
InChIInChI=1S/C18H23N3O3/c1-17-7-3-11-20(17)16(23)21(15(17)22)14-5-8-18(24,9-6-14)13-4-2-10-19-12-13/h2,4,10,12,14,24H,3,5-9,11H2,1H3/t14?,17-,18?/m0/s1
InChIKeyISZUJZGZFKYPQZ-GMXGEUMGSA-N
MW329.40 g/mol
LogP2.03
Rot. Bonds2

About (7aS)-2-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione

(7aS)-2-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 167748962) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (7aS)-2-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(7aS)-2-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID167748962
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(7aS)-2-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
SMILESC[C@@]12CCCN1C(=O)N(C1CCC(O)(c3cccnc3)CC1)C2=O
InChIInChI=1S/C18H23N3O3/c1-17-7-3-11-20(17)16(23)21(15(17)22)14-5-8-18(24,9-6-14)13-4-2-10-19-12-13/h2,4,10,12,14,24H,3,5-9,11H2,1H3/t14?,17-,18?/m0/s1
InChIKeyISZUJZGZFKYPQZ-GMXGEUMGSA-N
XLogP2.03
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7aS)-2-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (7aS)-2-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione (CID 167748962) is (7aS)-2-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (7aS)-2-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (7aS)-2-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione is C[C@@]12CCCN1C(=O)N(C1CCC(O)(c3cccnc3)CC1)C2=O.
What is the InChIKey of (7aS)-2-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is ISZUJZGZFKYPQZ-GMXGEUMGSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-17-7-3-11-20(17)16(23)21(15(17)22)14-5-8-18(24,9-6-14)13-4-2-10-19-12-13/h2,4,10,12,14,24H,3,5-9,11H2,1H3/t14?,17-,18?/m0/s1.
What are the key properties of (7aS)-2-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
(7aS)-2-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 329.40 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-2-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 167748962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).