N-[5-chloro-2-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidine-1-carbonyl]cyclohexa-1,5-dien-1-yl]benzamide

C30H35ClN4O2 — CID 143256967

IUPACN-[5-chloro-2-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidine-1-carbonyl]cyclohexa-1,5-dien-1-yl]benzamide
SMILESCc1ccc(CN2CCN(C3CCN(C(=O)C4=C(NC(=O)c5ccccc5)C=C(Cl)CC4)C3)CC2)cc1
InChIInChI=1S/C30H35ClN4O2/c1-22-7-9-23(10-8-22)20-33-15-17-34(18-16-33)26-13-14-35(21-26)30(37)27-12-11-25(31)19-28(27)32-29(36)24-5-3-2-4-6-24/h2-10,19,26H,11-18,20-21H2,1H3,(H,32,36)
InChIKeyDZAXDCWEOWKBJS-UHFFFAOYSA-N
MW519.09 g/mol
LogP4.31
Rot. Bonds6

About N-[5-chloro-2-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidine-1-carbonyl]cyclohexa-1,5-dien-1-yl]benzamide

N-[5-chloro-2-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidine-1-carbonyl]cyclohexa-1,5-dien-1-yl]benzamide (PubChem CID 143256967) has the molecular formula C30H35ClN4O2 and a molecular weight of 519.09 g/mol. Its IUPAC name is N-[5-chloro-2-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidine-1-carbonyl]cyclohexa-1,5-dien-1-yl]benzamide.

Molecular Properties

Compound NameN-[5-chloro-2-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidine-1-carbonyl]cyclohexa-1,5-dien-1-yl]benzamide
PubChem CID143256967
Molecular FormulaC30H35ClN4O2
Molecular Weight519.09 g/mol
Exact Mass518.24
IUPAC NameN-[5-chloro-2-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidine-1-carbonyl]cyclohexa-1,5-dien-1-yl]benzamide
SMILESCc1ccc(CN2CCN(C3CCN(C(=O)C4=C(NC(=O)c5ccccc5)C=C(Cl)CC4)C3)CC2)cc1
InChIInChI=1S/C30H35ClN4O2/c1-22-7-9-23(10-8-22)20-33-15-17-34(18-16-33)26-13-14-35(21-26)30(37)27-12-11-25(31)19-28(27)32-29(36)24-5-3-2-4-6-24/h2-10,19,26H,11-18,20-21H2,1H3,(H,32,36)
InChIKeyDZAXDCWEOWKBJS-UHFFFAOYSA-N
XLogP4.31
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.09
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromo-3-methylphenyl)-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]methanone
CID 143256976
(4-methyl-3-nitrophenyl)-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]methanone
CID 143257047
N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]benzamide
CID 2729497
4-(4-benzylpiperazin-1-yl)piperidine-1-carboxylic acid
CID 69053980
(4-chlorocyclohexa-1,3-dien-1-yl)-[3-[4-(4-methylbenzoyl)piperazin-1-yl]pyrrolidin-1-yl]methanone;methanol
CID 143257045
N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]azetidine-1-carboxamide
CID 23140257
N-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]benzamide
CID 42211407
2-amino-1-[3-(4-benzylpiperazin-1-yl)piperidin-1-yl]ethanone
CID 84755578
1-(1-benzylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazine;oxalic acid
CID 17366774
[4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]piperidin-1-yl]-(2-chlorophenyl)methanone
CID 154528244
4-[(4-benzylpiperidin-1-yl)methyl]-N-(2,4-dimethylphenyl)benzamide
CID 1364318
(3-chlorophenyl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 873489

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidine-1-carbonyl]cyclohexa-1,5-dien-1-yl]benzamide?
The IUPAC name of N-[5-chloro-2-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidine-1-carbonyl]cyclohexa-1,5-dien-1-yl]benzamide (CID 143256967) is N-[5-chloro-2-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidine-1-carbonyl]cyclohexa-1,5-dien-1-yl]benzamide.
What is the SMILES notation for N-[5-chloro-2-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidine-1-carbonyl]cyclohexa-1,5-dien-1-yl]benzamide?
The canonical SMILES for N-[5-chloro-2-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidine-1-carbonyl]cyclohexa-1,5-dien-1-yl]benzamide is Cc1ccc(CN2CCN(C3CCN(C(=O)C4=C(NC(=O)c5ccccc5)C=C(Cl)CC4)C3)CC2)cc1.
What is the InChIKey of N-[5-chloro-2-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidine-1-carbonyl]cyclohexa-1,5-dien-1-yl]benzamide?
The InChIKey is DZAXDCWEOWKBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN4O2/c1-22-7-9-23(10-8-22)20-33-15-17-34(18-16-33)26-13-14-35(21-26)30(37)27-12-11-25(31)19-28(27)32-29(36)24-5-3-2-4-6-24/h2-10,19,26H,11-18,20-21H2,1H3,(H,32,36).
What are the key properties of N-[5-chloro-2-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidine-1-carbonyl]cyclohexa-1,5-dien-1-yl]benzamide?
N-[5-chloro-2-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidine-1-carbonyl]cyclohexa-1,5-dien-1-yl]benzamide has a molecular weight of 519.09 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidine-1-carbonyl]cyclohexa-1,5-dien-1-yl]benzamide is sourced from PubChem (CID 143256967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).