methyl 3-[2-[5-(cyclopentylcarbamoyl)benzotriazol-1-yl]ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate

C24H24N6O5 — CID 53085261

IUPACmethyl 3-[2-[5-(cyclopentylcarbamoyl)benzotriazol-1-yl]ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCn3nnc4cc(C(=O)NC5CCCC5)ccc43)c(=O)[nH]c2c1
InChIInChI=1S/C24H24N6O5/c1-35-23(33)15-6-8-17-18(13-15)26-24(34)29(22(17)32)10-11-30-20-9-7-14(12-19(20)27-28-30)21(31)25-16-4-2-3-5-16/h6-9,12-13,16H,2-5,10-11H2,1H3,(H,25,31)(H,26,34)
InChIKeyPFECCPSUGQSZQX-UHFFFAOYSA-N
MW476.49 g/mol
LogP1.59
Rot. Bonds6

About methyl 3-[2-[5-(cyclopentylcarbamoyl)benzotriazol-1-yl]ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate

methyl 3-[2-[5-(cyclopentylcarbamoyl)benzotriazol-1-yl]ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate (PubChem CID 53085261) has the molecular formula C24H24N6O5 and a molecular weight of 476.49 g/mol. Its IUPAC name is methyl 3-[2-[5-(cyclopentylcarbamoyl)benzotriazol-1-yl]ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[5-(cyclopentylcarbamoyl)benzotriazol-1-yl]ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
PubChem CID53085261
Molecular FormulaC24H24N6O5
Molecular Weight476.49 g/mol
Exact Mass476.18
IUPAC Namemethyl 3-[2-[5-(cyclopentylcarbamoyl)benzotriazol-1-yl]ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCn3nnc4cc(C(=O)NC5CCCC5)ccc43)c(=O)[nH]c2c1
InChIInChI=1S/C24H24N6O5/c1-35-23(33)15-6-8-17-18(13-15)26-24(34)29(22(17)32)10-11-30-20-9-7-14(12-19(20)27-28-30)21(31)25-16-4-2-3-5-16/h6-9,12-13,16H,2-5,10-11H2,1H3,(H,25,31)(H,26,34)
InChIKeyPFECCPSUGQSZQX-UHFFFAOYSA-N
XLogP1.59
TPSA140.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[5-(cyclopentylcarbamoyl)benzotriazol-1-yl]ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate?
The IUPAC name of methyl 3-[2-[5-(cyclopentylcarbamoyl)benzotriazol-1-yl]ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate (CID 53085261) is methyl 3-[2-[5-(cyclopentylcarbamoyl)benzotriazol-1-yl]ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-[2-[5-(cyclopentylcarbamoyl)benzotriazol-1-yl]ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 3-[2-[5-(cyclopentylcarbamoyl)benzotriazol-1-yl]ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(CCn3nnc4cc(C(=O)NC5CCCC5)ccc43)c(=O)[nH]c2c1.
What is the InChIKey of methyl 3-[2-[5-(cyclopentylcarbamoyl)benzotriazol-1-yl]ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate?
The InChIKey is PFECCPSUGQSZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O5/c1-35-23(33)15-6-8-17-18(13-15)26-24(34)29(22(17)32)10-11-30-20-9-7-14(12-19(20)27-28-30)21(31)25-16-4-2-3-5-16/h6-9,12-13,16H,2-5,10-11H2,1H3,(H,25,31)(H,26,34).
What are the key properties of methyl 3-[2-[5-(cyclopentylcarbamoyl)benzotriazol-1-yl]ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate?
methyl 3-[2-[5-(cyclopentylcarbamoyl)benzotriazol-1-yl]ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate has a molecular weight of 476.49 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[5-(cyclopentylcarbamoyl)benzotriazol-1-yl]ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 53085261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).