cyclopentyl-[4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone

C27H30N6O2 — CID 46045091

IUPACcyclopentyl-[4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone
SMILESCOc1cccc(-c2nnc3c4ccccc4nc(N4CCCN(C(=O)C5CCCC5)CC4)n23)c1
InChIInChI=1S/C27H30N6O2/c1-35-21-11-6-10-20(18-21)24-29-30-25-22-12-4-5-13-23(22)28-27(33(24)25)32-15-7-14-31(16-17-32)26(34)19-8-2-3-9-19/h4-6,10-13,18-19H,2-3,7-9,14-17H2,1H3
InChIKeyCXBWCYDGXNGQCU-UHFFFAOYSA-N
MW470.58 g/mol
LogP4.18
Rot. Bonds4

About cyclopentyl-[4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone

cyclopentyl-[4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 46045091) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is cyclopentyl-[4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopentyl-[4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone
PubChem CID46045091
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC Namecyclopentyl-[4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone
SMILESCOc1cccc(-c2nnc3c4ccccc4nc(N4CCCN(C(=O)C5CCCC5)CC4)n23)c1
InChIInChI=1S/C27H30N6O2/c1-35-21-11-6-10-20(18-21)24-29-30-25-22-12-4-5-13-23(22)28-27(33(24)25)32-15-7-14-31(16-17-32)26(34)19-8-2-3-9-19/h4-6,10-13,18-19H,2-3,7-9,14-17H2,1H3
InChIKeyCXBWCYDGXNGQCU-UHFFFAOYSA-N
XLogP4.18
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-methoxyphenyl)-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone
CID 46064385
N-ethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carboxamide
CID 42852425
cyclobutyl-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 92993909
(2-fluorophenyl)-[4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone
CID 46045102
3-phenyl-5-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline
CID 46044977
(2-fluorophenyl)-[(2S)-4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone
CID 92993731
(4-methoxyphenyl)-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone
CID 46064373
[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-phenylmethanone
CID 46045008
ethyl (3R)-1-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate
CID 93329261
[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 46063841
(2-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone
CID 42852363
N-(cyclopropylmethyl)-3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
CID 42864602

Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclopentyl-[4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone (CID 46045091) is cyclopentyl-[4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclopentyl-[4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclopentyl-[4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone is COc1cccc(-c2nnc3c4ccccc4nc(N4CCCN(C(=O)C5CCCC5)CC4)n23)c1.
What is the InChIKey of cyclopentyl-[4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is CXBWCYDGXNGQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-35-21-11-6-10-20(18-21)24-29-30-25-22-12-4-5-13-23(22)28-27(33(24)25)32-15-7-14-31(16-17-32)26(34)19-8-2-3-9-19/h4-6,10-13,18-19H,2-3,7-9,14-17H2,1H3.
What are the key properties of cyclopentyl-[4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone?
cyclopentyl-[4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 470.58 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 46045091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).