1-[1-chloro-2-(4-ethynylphenyl)cyclohexa-2,4-dien-1-yl]-5-(1-methylpyrrolidin-2-yl)-2H-pyridine

C24H25ClN2 — CID 151599273

IUPAC1-[1-chloro-2-(4-ethynylphenyl)cyclohexa-2,4-dien-1-yl]-5-(1-methylpyrrolidin-2-yl)-2H-pyridine
SMILESC#Cc1ccc(C2=CC=CCC2(Cl)N2C=C(C3CCCN3C)C=CC2)cc1
InChIInChI=1S/C24H25ClN2/c1-3-19-11-13-20(14-12-19)22-9-4-5-15-24(22,25)27-17-6-8-21(18-27)23-10-7-16-26(23)2/h1,4-6,8-9,11-14,18,23H,7,10,15-17H2,2H3
InChIKeyQKDGMGLDBXYWQR-UHFFFAOYSA-N
MW376.93 g/mol
LogP4.80
Rot. Bonds3

About 1-[1-chloro-2-(4-ethynylphenyl)cyclohexa-2,4-dien-1-yl]-5-(1-methylpyrrolidin-2-yl)-2H-pyridine

1-[1-chloro-2-(4-ethynylphenyl)cyclohexa-2,4-dien-1-yl]-5-(1-methylpyrrolidin-2-yl)-2H-pyridine (PubChem CID 151599273) has the molecular formula C24H25ClN2 and a molecular weight of 376.93 g/mol. Its IUPAC name is 1-[1-chloro-2-(4-ethynylphenyl)cyclohexa-2,4-dien-1-yl]-5-(1-methylpyrrolidin-2-yl)-2H-pyridine.

Molecular Properties

Compound Name1-[1-chloro-2-(4-ethynylphenyl)cyclohexa-2,4-dien-1-yl]-5-(1-methylpyrrolidin-2-yl)-2H-pyridine
PubChem CID151599273
Molecular FormulaC24H25ClN2
Molecular Weight376.93 g/mol
Exact Mass376.17
IUPAC Name1-[1-chloro-2-(4-ethynylphenyl)cyclohexa-2,4-dien-1-yl]-5-(1-methylpyrrolidin-2-yl)-2H-pyridine
SMILESC#Cc1ccc(C2=CC=CCC2(Cl)N2C=C(C3CCCN3C)C=CC2)cc1
InChIInChI=1S/C24H25ClN2/c1-3-19-11-13-20(14-12-19)22-9-4-5-15-24(22,25)27-17-6-8-21(18-27)23-10-7-16-26(23)2/h1,4-6,8-9,11-14,18,23H,7,10,15-17H2,2H3
InChIKeyQKDGMGLDBXYWQR-UHFFFAOYSA-N
XLogP4.80
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.93
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-(1-methylpyrrolidin-2-yl)-1-prop-1-ynyl-2H-pyridine
CID 67649270
3-ethynyl-5-[(2R)-1-methylpyrrolidin-2-yl]pyridine
CID 10559473
5-(1-methylpyrrolidin-2-yl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole
CID 71060918
CID 11642597
CID 11642597
6-(1-methylpyrrolidin-2-yl)pyridine-3-carbonitrile
CID 115017325
4-[6-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]benzoic acid
CID 124987095
1-ethynyl-4-(4-ethynylphenyl)benzene
CID 139087486
(4Z)-11-ethynyl-12-(1-methylpyrrolidin-2-yl)-2,7-dioxa-9-azabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-3,6-dione
CID 140511203
N-[1-(6-methyl-2-pyridinyl)-2-[5-(1-methylpyrrolidin-2-yl)-2H-pyridin-1-yl]ethyl]-1H-indazol-5-amine
CID 70183038
4-methyl-3-(1-methylpyrrolidin-2-yl)benzene-1,2-diamine
CID 23386065
1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 172543593
1-[(4-ethynylphenyl)methyl]-3-(4-methylphenyl)piperidine
CID 167080839

Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-2-(4-ethynylphenyl)cyclohexa-2,4-dien-1-yl]-5-(1-methylpyrrolidin-2-yl)-2H-pyridine?
The IUPAC name of 1-[1-chloro-2-(4-ethynylphenyl)cyclohexa-2,4-dien-1-yl]-5-(1-methylpyrrolidin-2-yl)-2H-pyridine (CID 151599273) is 1-[1-chloro-2-(4-ethynylphenyl)cyclohexa-2,4-dien-1-yl]-5-(1-methylpyrrolidin-2-yl)-2H-pyridine.
What is the SMILES notation for 1-[1-chloro-2-(4-ethynylphenyl)cyclohexa-2,4-dien-1-yl]-5-(1-methylpyrrolidin-2-yl)-2H-pyridine?
The canonical SMILES for 1-[1-chloro-2-(4-ethynylphenyl)cyclohexa-2,4-dien-1-yl]-5-(1-methylpyrrolidin-2-yl)-2H-pyridine is C#Cc1ccc(C2=CC=CCC2(Cl)N2C=C(C3CCCN3C)C=CC2)cc1.
What is the InChIKey of 1-[1-chloro-2-(4-ethynylphenyl)cyclohexa-2,4-dien-1-yl]-5-(1-methylpyrrolidin-2-yl)-2H-pyridine?
The InChIKey is QKDGMGLDBXYWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2/c1-3-19-11-13-20(14-12-19)22-9-4-5-15-24(22,25)27-17-6-8-21(18-27)23-10-7-16-26(23)2/h1,4-6,8-9,11-14,18,23H,7,10,15-17H2,2H3.
What are the key properties of 1-[1-chloro-2-(4-ethynylphenyl)cyclohexa-2,4-dien-1-yl]-5-(1-methylpyrrolidin-2-yl)-2H-pyridine?
1-[1-chloro-2-(4-ethynylphenyl)cyclohexa-2,4-dien-1-yl]-5-(1-methylpyrrolidin-2-yl)-2H-pyridine has a molecular weight of 376.93 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-chloro-2-(4-ethynylphenyl)cyclohexa-2,4-dien-1-yl]-5-(1-methylpyrrolidin-2-yl)-2H-pyridine is sourced from PubChem (CID 151599273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).