(4-chlorocyclohexa-1,3-dien-1-yl)-[3-[4-(4-methylbenzoyl)piperazin-1-yl]pyrrolidin-1-yl]methanone;methanol

C24H32ClN3O3 — CID 143257045

IUPAC(4-chlorocyclohexa-1,3-dien-1-yl)-[3-[4-(4-methylbenzoyl)piperazin-1-yl]pyrrolidin-1-yl]methanone;methanol
SMILESCO.Cc1ccc(C(=O)N2CCN(C3CCN(C(=O)C4=CC=C(Cl)CC4)C3)CC2)cc1
InChIInChI=1S/C23H28ClN3O2.CH4O/c1-17-2-4-18(5-3-17)22(28)26-14-12-25(13-15-26)21-10-11-27(16-21)23(29)19-6-8-20(24)9-7-19;1-2/h2-6,8,21H,7,9-16H2,1H3;2H,1H3
InChIKeyNDJHWGHJUNMFJF-UHFFFAOYSA-N
MW445.99 g/mol
LogP2.81
Rot. Bonds3

About (4-chlorocyclohexa-1,3-dien-1-yl)-[3-[4-(4-methylbenzoyl)piperazin-1-yl]pyrrolidin-1-yl]methanone;methanol

(4-chlorocyclohexa-1,3-dien-1-yl)-[3-[4-(4-methylbenzoyl)piperazin-1-yl]pyrrolidin-1-yl]methanone;methanol (PubChem CID 143257045) has the molecular formula C24H32ClN3O3 and a molecular weight of 445.99 g/mol. Its IUPAC name is (4-chlorocyclohexa-1,3-dien-1-yl)-[3-[4-(4-methylbenzoyl)piperazin-1-yl]pyrrolidin-1-yl]methanone;methanol.

Molecular Properties

Compound Name(4-chlorocyclohexa-1,3-dien-1-yl)-[3-[4-(4-methylbenzoyl)piperazin-1-yl]pyrrolidin-1-yl]methanone;methanol
PubChem CID143257045
Molecular FormulaC24H32ClN3O3
Molecular Weight445.99 g/mol
Exact Mass445.21
IUPAC Name(4-chlorocyclohexa-1,3-dien-1-yl)-[3-[4-(4-methylbenzoyl)piperazin-1-yl]pyrrolidin-1-yl]methanone;methanol
SMILESCO.Cc1ccc(C(=O)N2CCN(C3CCN(C(=O)C4=CC=C(Cl)CC4)C3)CC2)cc1
InChIInChI=1S/C23H28ClN3O2.CH4O/c1-17-2-4-18(5-3-17)22(28)26-14-12-25(13-15-26)21-10-11-27(16-21)23(29)19-6-8-20(24)9-7-19;1-2/h2-6,8,21H,7,9-16H2,1H3;2H,1H3
InChIKeyNDJHWGHJUNMFJF-UHFFFAOYSA-N
XLogP2.81
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.99
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-chloro-2-[3-[4-(4-methylbenzoyl)piperazin-1-yl]pyrrolidine-1-carbonyl]phenyl]acetamide
CID 143257076
[4-[(3S)-1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 162582205
(4-methylphenyl)-(3-morpholin-4-ylpiperidin-1-yl)methanone
CID 121451758
[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-(4-chlorophenyl)methanone
CID 80552612
(4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 723102
(4-bromo-3-methylphenyl)-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]methanone
CID 143256976
(4-chlorophenyl)-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrrolidin-1-yl]methanone
CID 143256950
(4-chlorophenyl)-[(3S)-3-[4-(7-methylquinolin-4-yl)piperazin-1-yl]pyrrolidin-1-yl]methanone
CID 143257021
[4-(dimethylamino)phenyl]-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone
CID 99948127
[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 24719086
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(2-methylphenyl)phenyl]methanone
CID 99987199
[3-(methylamino)pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 81467156

Frequently Asked Questions

What is the IUPAC name of (4-chlorocyclohexa-1,3-dien-1-yl)-[3-[4-(4-methylbenzoyl)piperazin-1-yl]pyrrolidin-1-yl]methanone;methanol?
The IUPAC name of (4-chlorocyclohexa-1,3-dien-1-yl)-[3-[4-(4-methylbenzoyl)piperazin-1-yl]pyrrolidin-1-yl]methanone;methanol (CID 143257045) is (4-chlorocyclohexa-1,3-dien-1-yl)-[3-[4-(4-methylbenzoyl)piperazin-1-yl]pyrrolidin-1-yl]methanone;methanol.
What is the SMILES notation for (4-chlorocyclohexa-1,3-dien-1-yl)-[3-[4-(4-methylbenzoyl)piperazin-1-yl]pyrrolidin-1-yl]methanone;methanol?
The canonical SMILES for (4-chlorocyclohexa-1,3-dien-1-yl)-[3-[4-(4-methylbenzoyl)piperazin-1-yl]pyrrolidin-1-yl]methanone;methanol is CO.Cc1ccc(C(=O)N2CCN(C3CCN(C(=O)C4=CC=C(Cl)CC4)C3)CC2)cc1.
What is the InChIKey of (4-chlorocyclohexa-1,3-dien-1-yl)-[3-[4-(4-methylbenzoyl)piperazin-1-yl]pyrrolidin-1-yl]methanone;methanol?
The InChIKey is NDJHWGHJUNMFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O2.CH4O/c1-17-2-4-18(5-3-17)22(28)26-14-12-25(13-15-26)21-10-11-27(16-21)23(29)19-6-8-20(24)9-7-19;1-2/h2-6,8,21H,7,9-16H2,1H3;2H,1H3.
What are the key properties of (4-chlorocyclohexa-1,3-dien-1-yl)-[3-[4-(4-methylbenzoyl)piperazin-1-yl]pyrrolidin-1-yl]methanone;methanol?
(4-chlorocyclohexa-1,3-dien-1-yl)-[3-[4-(4-methylbenzoyl)piperazin-1-yl]pyrrolidin-1-yl]methanone;methanol has a molecular weight of 445.99 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorocyclohexa-1,3-dien-1-yl)-[3-[4-(4-methylbenzoyl)piperazin-1-yl]pyrrolidin-1-yl]methanone;methanol is sourced from PubChem (CID 143257045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).