(3R)-1-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N,N-diethylpiperidine-3-carboxamide

C26H29ClN6O — CID 92992838

IUPAC(3R)-1-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1CCCN(c2nc3cc(Cl)ccc3c3nnc(-c4ccccc4C)n23)C1
InChIInChI=1S/C26H29ClN6O/c1-4-31(5-2)25(34)18-10-8-14-32(16-18)26-28-22-15-19(27)12-13-21(22)24-30-29-23(33(24)26)20-11-7-6-9-17(20)3/h6-7,9,11-13,15,18H,4-5,8,10,14,16H2,1-3H3/t18-/m1/s1
InChIKeyKXLJVMOFSNJQMM-GOSISDBHSA-N
MW477.01 g/mol
LogP4.99
Rot. Bonds5

About (3R)-1-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N,N-diethylpiperidine-3-carboxamide

(3R)-1-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N,N-diethylpiperidine-3-carboxamide (PubChem CID 92992838) has the molecular formula C26H29ClN6O and a molecular weight of 477.01 g/mol. Its IUPAC name is (3R)-1-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N,N-diethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N,N-diethylpiperidine-3-carboxamide
PubChem CID92992838
Molecular FormulaC26H29ClN6O
Molecular Weight477.01 g/mol
Exact Mass476.21
IUPAC Name(3R)-1-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1CCCN(c2nc3cc(Cl)ccc3c3nnc(-c4ccccc4C)n23)C1
InChIInChI=1S/C26H29ClN6O/c1-4-31(5-2)25(34)18-10-8-14-32(16-18)26-28-22-15-19(27)12-13-21(22)24-30-29-23(33(24)26)20-11-7-6-9-17(20)3/h6-7,9,11-13,15,18H,4-5,8,10,14,16H2,1-3H3/t18-/m1/s1
InChIKeyKXLJVMOFSNJQMM-GOSISDBHSA-N
XLogP4.99
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 46063841
(3S)-1-[3-(4-chlorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N,N-diethylpiperidine-3-carboxamide
CID 92992870
N,N-diethyl-1-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxamide
CID 42864653
1-[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone
CID 46063838
1-[(2R)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone
CID 98429683
[(2S)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-phenylmethanone
CID 98432461
1-[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 42864737
4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine
CID 46063286
8-chloro-3-(2-chlorophenyl)-5-piperidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline
CID 46063238
ethyl 1-[8-chloro-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-4-carboxylate
CID 42864342
[(2S)-4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-cyclopentylmethanone
CID 92992914
8-chloro-3-(2-methoxyphenyl)-5-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-c]quinazoline
CID 42864387

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N,N-diethylpiperidine-3-carboxamide?
The IUPAC name of (3R)-1-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N,N-diethylpiperidine-3-carboxamide (CID 92992838) is (3R)-1-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N,N-diethylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N,N-diethylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N,N-diethylpiperidine-3-carboxamide is CCN(CC)C(=O)[C@@H]1CCCN(c2nc3cc(Cl)ccc3c3nnc(-c4ccccc4C)n23)C1.
What is the InChIKey of (3R)-1-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N,N-diethylpiperidine-3-carboxamide?
The InChIKey is KXLJVMOFSNJQMM-GOSISDBHSA-N. The full InChI is InChI=1S/C26H29ClN6O/c1-4-31(5-2)25(34)18-10-8-14-32(16-18)26-28-22-15-19(27)12-13-21(22)24-30-29-23(33(24)26)20-11-7-6-9-17(20)3/h6-7,9,11-13,15,18H,4-5,8,10,14,16H2,1-3H3/t18-/m1/s1.
What are the key properties of (3R)-1-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N,N-diethylpiperidine-3-carboxamide?
(3R)-1-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N,N-diethylpiperidine-3-carboxamide has a molecular weight of 477.01 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N,N-diethylpiperidine-3-carboxamide is sourced from PubChem (CID 92992838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).