3-methyl-2-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one

C21H26N6O — CID 126949480

IUPAC3-methyl-2-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one
SMILESCn1c(C2CCCN2Cc2nnc3n2CCCCC3)nc2ccccc2c1=O
InChIInChI=1S/C21H26N6O/c1-25-20(22-16-9-5-4-8-15(16)21(25)28)17-10-7-12-26(17)14-19-24-23-18-11-3-2-6-13-27(18)19/h4-5,8-9,17H,2-3,6-7,10-14H2,1H3
InChIKeyRXMXZULKJFMFSW-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.59
Rot. Bonds3

About 3-methyl-2-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one

3-methyl-2-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one (PubChem CID 126949480) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 3-methyl-2-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-methyl-2-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one
PubChem CID126949480
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name3-methyl-2-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one
SMILESCn1c(C2CCCN2Cc2nnc3n2CCCCC3)nc2ccccc2c1=O
InChIInChI=1S/C21H26N6O/c1-25-20(22-16-9-5-4-8-15(16)21(25)28)17-10-7-12-26(17)14-19-24-23-18-11-3-2-6-13-27(18)19/h4-5,8-9,17H,2-3,6-7,10-14H2,1H3
InChIKeyRXMXZULKJFMFSW-UHFFFAOYSA-N
XLogP2.59
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-methyl-2-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one with MolForge

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Related Compounds

3-methyl-2-[1-[(1-methyl-6-oxopyrimidin-2-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one
CID 126949440
3-methyl-2-[1-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one
CID 126949612
3-methyl-2-[1-[(1-methyl-6-oxo-3-pyridinyl)methyl]pyrrolidin-2-yl]quinazolin-4-one
CID 126949462
3-methyl-2-[1-[(1-methyl-6-oxo-2-pyridinyl)methyl]pyrrolidin-2-yl]quinazolin-4-one
CID 126949438
3-methyl-2-[1-[(2-methylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one
CID 126949452
3-methyl-2-[1-(1,2-oxazol-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one
CID 126949519
3-methyl-2-[1-(1,2-thiazol-4-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one
CID 126949508
2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-2-yl]-3-methylquinazolin-4-one
CID 126949357
3-methyl-2-[1-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidin-2-yl]quinazolin-4-one
CID 126949500
3-cyclopentyl-2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one
CID 126949943
4-[2-[2-(3-methyl-4-oxoquinazolin-2-yl)pyrrolidin-1-yl]ethyl]morpholin-3-one
CID 126949530
2-[1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidin-2-yl]-3-methylquinazolin-4-one
CID 126949581

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one?
The IUPAC name of 3-methyl-2-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one (CID 126949480) is 3-methyl-2-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one.
What is the SMILES notation for 3-methyl-2-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one?
The canonical SMILES for 3-methyl-2-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one is Cn1c(C2CCCN2Cc2nnc3n2CCCCC3)nc2ccccc2c1=O.
What is the InChIKey of 3-methyl-2-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one?
The InChIKey is RXMXZULKJFMFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-25-20(22-16-9-5-4-8-15(16)21(25)28)17-10-7-12-26(17)14-19-24-23-18-11-3-2-6-13-27(18)19/h4-5,8-9,17H,2-3,6-7,10-14H2,1H3.
What are the key properties of 3-methyl-2-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one?
3-methyl-2-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one has a molecular weight of 378.48 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one is sourced from PubChem (CID 126949480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).