4-(3-chlorophenyl)-2-(1-methylcyclopentyl)-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine

C24H27ClN4 — CID 160659015

IUPAC4-(3-chlorophenyl)-2-(1-methylcyclopentyl)-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESCC1(c2nc3c(c(-c4cccc(Cl)c4)c2C2=NN=NC2)CCCCC3)CCCC1
InChIInChI=1S/C24H27ClN4/c1-24(12-5-6-13-24)23-22(20-15-26-29-28-20)21(16-8-7-9-17(25)14-16)18-10-3-2-4-11-19(18)27-23/h7-9,14H,2-6,10-13,15H2,1H3
InChIKeyRLKQNTVQTXZGKL-UHFFFAOYSA-N
MW406.96 g/mol
LogP6.67
Rot. Bonds3

About 4-(3-chlorophenyl)-2-(1-methylcyclopentyl)-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine

4-(3-chlorophenyl)-2-(1-methylcyclopentyl)-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (PubChem CID 160659015) has the molecular formula C24H27ClN4 and a molecular weight of 406.96 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-2-(1-methylcyclopentyl)-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.

Molecular Properties

Compound Name4-(3-chlorophenyl)-2-(1-methylcyclopentyl)-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
PubChem CID160659015
Molecular FormulaC24H27ClN4
Molecular Weight406.96 g/mol
Exact Mass406.19
IUPAC Name4-(3-chlorophenyl)-2-(1-methylcyclopentyl)-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESCC1(c2nc3c(c(-c4cccc(Cl)c4)c2C2=NN=NC2)CCCCC3)CCCC1
InChIInChI=1S/C24H27ClN4/c1-24(12-5-6-13-24)23-22(20-15-26-29-28-20)21(16-8-7-9-17(25)14-16)18-10-3-2-4-11-19(18)27-23/h7-9,14H,2-6,10-13,15H2,1H3
InChIKeyRLKQNTVQTXZGKL-UHFFFAOYSA-N
XLogP6.67
TPSA49.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.96
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-chlorophenyl)-2-(1-methylcyclopentyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
CID 154465607
4-(3-chlorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
CID 90043177
2-tert-butyl-4-(4-fluorophenyl)-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
CID 158047926
4-chloro-2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine
CID 90110675
2-chloro-11-phenyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline
CID 2566475
2-(4-methyloxan-4-yl)-4-phenyl-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline
CID 118589255
2-(3-chlorophenyl)-N-ethyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
CID 63486503
2-[[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]ethanol
CID 133349066
3-chloro-2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-amine
CID 90338520
4-(3,5-difluorophenyl)-2-[(3S)-oxolan-3-yl]oxy-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
CID 147924372
2-(3-chlorophenyl)-4-(2-methylsulfonylethylsulfanyl)-5,6,7,8-tetrahydroquinazoline
CID 133349219
2-(3-chlorophenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 166205511

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-2-(1-methylcyclopentyl)-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The IUPAC name of 4-(3-chlorophenyl)-2-(1-methylcyclopentyl)-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (CID 160659015) is 4-(3-chlorophenyl)-2-(1-methylcyclopentyl)-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.
What is the SMILES notation for 4-(3-chlorophenyl)-2-(1-methylcyclopentyl)-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The canonical SMILES for 4-(3-chlorophenyl)-2-(1-methylcyclopentyl)-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is CC1(c2nc3c(c(-c4cccc(Cl)c4)c2C2=NN=NC2)CCCCC3)CCCC1.
What is the InChIKey of 4-(3-chlorophenyl)-2-(1-methylcyclopentyl)-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The InChIKey is RLKQNTVQTXZGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4/c1-24(12-5-6-13-24)23-22(20-15-26-29-28-20)21(16-8-7-9-17(25)14-16)18-10-3-2-4-11-19(18)27-23/h7-9,14H,2-6,10-13,15H2,1H3.
What are the key properties of 4-(3-chlorophenyl)-2-(1-methylcyclopentyl)-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
4-(3-chlorophenyl)-2-(1-methylcyclopentyl)-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine has a molecular weight of 406.96 g/mol, XLogP of 6.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-2-(1-methylcyclopentyl)-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is sourced from PubChem (CID 160659015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).