3-[3-[(3S)-3-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-2-methylquinazolin-4-one

C24H32N4O3 — CID 92565221

IUPAC3-[3-[(3S)-3-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-2-methylquinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1CCC(=O)N1CCC[C@H](C(=O)N2CCCCCC2)C1
InChIInChI=1S/C24H32N4O3/c1-18-25-21-11-5-4-10-20(21)24(31)28(18)16-12-22(29)27-15-8-9-19(17-27)23(30)26-13-6-2-3-7-14-26/h4-5,10-11,19H,2-3,6-9,12-17H2,1H3/t19-/m0/s1
InChIKeyWOYFWUWCPLMYNJ-IBGZPJMESA-N
MW424.55 g/mol
LogP2.74
Rot. Bonds4

About 3-[3-[(3S)-3-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-2-methylquinazolin-4-one

3-[3-[(3S)-3-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-2-methylquinazolin-4-one (PubChem CID 92565221) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is 3-[3-[(3S)-3-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[3-[(3S)-3-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-2-methylquinazolin-4-one
PubChem CID92565221
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name3-[3-[(3S)-3-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-2-methylquinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1CCC(=O)N1CCC[C@H](C(=O)N2CCCCCC2)C1
InChIInChI=1S/C24H32N4O3/c1-18-25-21-11-5-4-10-20(21)24(31)28(18)16-12-22(29)27-15-8-9-19(17-27)23(30)26-13-6-2-3-7-14-26/h4-5,10-11,19H,2-3,6-9,12-17H2,1H3/t19-/m0/s1
InChIKeyWOYFWUWCPLMYNJ-IBGZPJMESA-N
XLogP2.74
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3S)-3-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-2-methylquinazolin-4-one?
The IUPAC name of 3-[3-[(3S)-3-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-2-methylquinazolin-4-one (CID 92565221) is 3-[3-[(3S)-3-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[3-[(3S)-3-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-2-methylquinazolin-4-one?
The canonical SMILES for 3-[3-[(3S)-3-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-2-methylquinazolin-4-one is Cc1nc2ccccc2c(=O)n1CCC(=O)N1CCC[C@H](C(=O)N2CCCCCC2)C1.
What is the InChIKey of 3-[3-[(3S)-3-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-2-methylquinazolin-4-one?
The InChIKey is WOYFWUWCPLMYNJ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H32N4O3/c1-18-25-21-11-5-4-10-20(21)24(31)28(18)16-12-22(29)27-15-8-9-19(17-27)23(30)26-13-6-2-3-7-14-26/h4-5,10-11,19H,2-3,6-9,12-17H2,1H3/t19-/m0/s1.
What are the key properties of 3-[3-[(3S)-3-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-2-methylquinazolin-4-one?
3-[3-[(3S)-3-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-2-methylquinazolin-4-one has a molecular weight of 424.55 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3S)-3-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-2-methylquinazolin-4-one is sourced from PubChem (CID 92565221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).