(3S)-1-[3-(4-chlorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N,N-diethylpiperidine-3-carboxamide

C26H29ClN6O — CID 92992870

IUPAC(3S)-1-[3-(4-chlorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)[C@H]1CCCN(c2nc3ccc(C)cc3c3nnc(-c4ccc(Cl)cc4)n23)C1
InChIInChI=1S/C26H29ClN6O/c1-4-31(5-2)25(34)19-7-6-14-32(16-19)26-28-22-13-8-17(3)15-21(22)24-30-29-23(33(24)26)18-9-11-20(27)12-10-18/h8-13,15,19H,4-7,14,16H2,1-3H3/t19-/m0/s1
InChIKeyNFUNMCXGLYOMSN-IBGZPJMESA-N
MW477.01 g/mol
LogP4.99
Rot. Bonds5

About (3S)-1-[3-(4-chlorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N,N-diethylpiperidine-3-carboxamide

(3S)-1-[3-(4-chlorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N,N-diethylpiperidine-3-carboxamide (PubChem CID 92992870) has the molecular formula C26H29ClN6O and a molecular weight of 477.01 g/mol. Its IUPAC name is (3S)-1-[3-(4-chlorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N,N-diethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[3-(4-chlorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N,N-diethylpiperidine-3-carboxamide
PubChem CID92992870
Molecular FormulaC26H29ClN6O
Molecular Weight477.01 g/mol
Exact Mass476.21
IUPAC Name(3S)-1-[3-(4-chlorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)[C@H]1CCCN(c2nc3ccc(C)cc3c3nnc(-c4ccc(Cl)cc4)n23)C1
InChIInChI=1S/C26H29ClN6O/c1-4-31(5-2)25(34)19-7-6-14-32(16-19)26-28-22-13-8-17(3)15-21(22)24-30-29-23(33(24)26)18-9-11-20(27)12-10-18/h8-13,15,19H,4-7,14,16H2,1-3H3/t19-/m0/s1
InChIKeyNFUNMCXGLYOMSN-IBGZPJMESA-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

N,N-diethyl-1-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxamide
CID 42864653
(3R)-1-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N,N-diethylpiperidine-3-carboxamide
CID 92992838
[(2R)-4-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 92994088
ethyl (3R)-1-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate
CID 93329261
ethyl 1-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate
CID 46044954
cyclobutyl-[4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]methanone
CID 46063935
4-[3-(4-fluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine
CID 42864533
cyclobutyl-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 92993909
(3S)-N,N-diethyl-1-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 1377142
[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-phenylmethanone
CID 46045008
N-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-1-(4-methylphenyl)piperidine-3-carboxamide
CID 43889604
[(2S)-4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-cyclopentylmethanone
CID 92992914

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(4-chlorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N,N-diethylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-[3-(4-chlorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N,N-diethylpiperidine-3-carboxamide (CID 92992870) is (3S)-1-[3-(4-chlorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N,N-diethylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[3-(4-chlorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N,N-diethylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[3-(4-chlorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N,N-diethylpiperidine-3-carboxamide is CCN(CC)C(=O)[C@H]1CCCN(c2nc3ccc(C)cc3c3nnc(-c4ccc(Cl)cc4)n23)C1.
What is the InChIKey of (3S)-1-[3-(4-chlorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N,N-diethylpiperidine-3-carboxamide?
The InChIKey is NFUNMCXGLYOMSN-IBGZPJMESA-N. The full InChI is InChI=1S/C26H29ClN6O/c1-4-31(5-2)25(34)19-7-6-14-32(16-19)26-28-22-13-8-17(3)15-21(22)24-30-29-23(33(24)26)18-9-11-20(27)12-10-18/h8-13,15,19H,4-7,14,16H2,1-3H3/t19-/m0/s1.
What are the key properties of (3S)-1-[3-(4-chlorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N,N-diethylpiperidine-3-carboxamide?
(3S)-1-[3-(4-chlorophenyl)-9-methyl-[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 (3S)-1-[3-(4-chlorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N,N-diethylpiperidine-3-carboxamide is sourced from PubChem (CID 92992870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).