2-[2-(5-pyridin-4-yl-1H-imidazol-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

C18H23N5O — CID 166596113

IUPAC2-[2-(5-pyridin-4-yl-1H-imidazol-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(CCc2ncc(-c3ccncc3)[nH]2)NC2CCCCC12
InChIInChI=1S/C18H23N5O/c24-18-13-3-1-2-4-14(13)21-17(23-18)6-5-16-20-11-15(22-16)12-7-9-19-10-8-12/h7-11,13-14,17,21H,1-6H2,(H,20,22)(H,23,24)
InChIKeyCCLXMYNFBAGMQQ-UHFFFAOYSA-N
MW325.42 g/mol
LogP2.01
Rot. Bonds4

About 2-[2-(5-pyridin-4-yl-1H-imidazol-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

2-[2-(5-pyridin-4-yl-1H-imidazol-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (PubChem CID 166596113) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 2-[2-(5-pyridin-4-yl-1H-imidazol-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(5-pyridin-4-yl-1H-imidazol-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
PubChem CID166596113
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name2-[2-(5-pyridin-4-yl-1H-imidazol-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(CCc2ncc(-c3ccncc3)[nH]2)NC2CCCCC12
InChIInChI=1S/C18H23N5O/c24-18-13-3-1-2-4-14(13)21-17(23-18)6-5-16-20-11-15(22-16)12-7-9-19-10-8-12/h7-11,13-14,17,21H,1-6H2,(H,20,22)(H,23,24)
InChIKeyCCLXMYNFBAGMQQ-UHFFFAOYSA-N
XLogP2.01
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-pyridin-4-yl-1H-imidazol-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The IUPAC name of 2-[2-(5-pyridin-4-yl-1H-imidazol-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (CID 166596113) is 2-[2-(5-pyridin-4-yl-1H-imidazol-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[2-(5-pyridin-4-yl-1H-imidazol-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[2-(5-pyridin-4-yl-1H-imidazol-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is O=C1NC(CCc2ncc(-c3ccncc3)[nH]2)NC2CCCCC12.
What is the InChIKey of 2-[2-(5-pyridin-4-yl-1H-imidazol-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The InChIKey is CCLXMYNFBAGMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c24-18-13-3-1-2-4-14(13)21-17(23-18)6-5-16-20-11-15(22-16)12-7-9-19-10-8-12/h7-11,13-14,17,21H,1-6H2,(H,20,22)(H,23,24).
What are the key properties of 2-[2-(5-pyridin-4-yl-1H-imidazol-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
2-[2-(5-pyridin-4-yl-1H-imidazol-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one has a molecular weight of 325.42 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-pyridin-4-yl-1H-imidazol-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is sourced from PubChem (CID 166596113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).