[5-[(2-butyl-5-methyl-4-oxoquinazolin-3-yl)methyl]-2-pyridinyl] cyclopentanecarboxylate

C25H29N3O3 — CID 175295208

IUPAC[5-[(2-butyl-5-methyl-4-oxoquinazolin-3-yl)methyl]-2-pyridinyl] cyclopentanecarboxylate
SMILESCCCCc1nc2cccc(C)c2c(=O)n1Cc1ccc(OC(=O)C2CCCC2)nc1
InChIInChI=1S/C25H29N3O3/c1-3-4-12-21-27-20-11-7-8-17(2)23(20)24(29)28(21)16-18-13-14-22(26-15-18)31-25(30)19-9-5-6-10-19/h7-8,11,13-15,19H,3-6,9-10,12,16H2,1-2H3
InChIKeyGYRYKDRBVCBMID-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.59
Rot. Bonds7

About [5-[(2-butyl-5-methyl-4-oxoquinazolin-3-yl)methyl]-2-pyridinyl] cyclopentanecarboxylate

[5-[(2-butyl-5-methyl-4-oxoquinazolin-3-yl)methyl]-2-pyridinyl] cyclopentanecarboxylate (PubChem CID 175295208) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is [5-[(2-butyl-5-methyl-4-oxoquinazolin-3-yl)methyl]-2-pyridinyl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[5-[(2-butyl-5-methyl-4-oxoquinazolin-3-yl)methyl]-2-pyridinyl] cyclopentanecarboxylate
PubChem CID175295208
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name[5-[(2-butyl-5-methyl-4-oxoquinazolin-3-yl)methyl]-2-pyridinyl] cyclopentanecarboxylate
SMILESCCCCc1nc2cccc(C)c2c(=O)n1Cc1ccc(OC(=O)C2CCCC2)nc1
InChIInChI=1S/C25H29N3O3/c1-3-4-12-21-27-20-11-7-8-17(2)23(20)24(29)28(21)16-18-13-14-22(26-15-18)31-25(30)19-9-5-6-10-19/h7-8,11,13-15,19H,3-6,9-10,12,16H2,1-2H3
InChIKeyGYRYKDRBVCBMID-UHFFFAOYSA-N
XLogP4.59
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[(2-butyl-5-methyl-4-oxoquinazolin-3-yl)methyl]-2-pyridinyl] cyclopentanecarboxylate?
The IUPAC name of [5-[(2-butyl-5-methyl-4-oxoquinazolin-3-yl)methyl]-2-pyridinyl] cyclopentanecarboxylate (CID 175295208) is [5-[(2-butyl-5-methyl-4-oxoquinazolin-3-yl)methyl]-2-pyridinyl] cyclopentanecarboxylate.
What is the SMILES notation for [5-[(2-butyl-5-methyl-4-oxoquinazolin-3-yl)methyl]-2-pyridinyl] cyclopentanecarboxylate?
The canonical SMILES for [5-[(2-butyl-5-methyl-4-oxoquinazolin-3-yl)methyl]-2-pyridinyl] cyclopentanecarboxylate is CCCCc1nc2cccc(C)c2c(=O)n1Cc1ccc(OC(=O)C2CCCC2)nc1.
What is the InChIKey of [5-[(2-butyl-5-methyl-4-oxoquinazolin-3-yl)methyl]-2-pyridinyl] cyclopentanecarboxylate?
The InChIKey is GYRYKDRBVCBMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-3-4-12-21-27-20-11-7-8-17(2)23(20)24(29)28(21)16-18-13-14-22(26-15-18)31-25(30)19-9-5-6-10-19/h7-8,11,13-15,19H,3-6,9-10,12,16H2,1-2H3.
What are the key properties of [5-[(2-butyl-5-methyl-4-oxoquinazolin-3-yl)methyl]-2-pyridinyl] cyclopentanecarboxylate?
[5-[(2-butyl-5-methyl-4-oxoquinazolin-3-yl)methyl]-2-pyridinyl] cyclopentanecarboxylate has a molecular weight of 419.53 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-butyl-5-methyl-4-oxoquinazolin-3-yl)methyl]-2-pyridinyl] cyclopentanecarboxylate is sourced from PubChem (CID 175295208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).