(2-chlorophenyl)-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]piperazin-1-yl]methanone

C26H25ClN4O3 — CID 3912733

IUPAC(2-chlorophenyl)-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]piperazin-1-yl]methanone
SMILESO=C(c1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CCc4ccccc4C3)c2)CC1
InChIInChI=1S/C26H25ClN4O3/c27-23-8-4-3-7-22(23)26(32)29-15-13-28(14-16-29)21-9-10-24(31(33)34)25(17-21)30-12-11-19-5-1-2-6-20(19)18-30/h1-10,17H,11-16,18H2
InChIKeyORQHVSTYYAHUAJ-UHFFFAOYSA-N
MW476.96 g/mol
LogP4.77
Rot. Bonds4

About (2-chlorophenyl)-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]piperazin-1-yl]methanone

(2-chlorophenyl)-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]piperazin-1-yl]methanone (PubChem CID 3912733) has the molecular formula C26H25ClN4O3 and a molecular weight of 476.96 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]piperazin-1-yl]methanone
PubChem CID3912733
Molecular FormulaC26H25ClN4O3
Molecular Weight476.96 g/mol
Exact Mass476.16
IUPAC Name(2-chlorophenyl)-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]piperazin-1-yl]methanone
SMILESO=C(c1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CCc4ccccc4C3)c2)CC1
InChIInChI=1S/C26H25ClN4O3/c27-23-8-4-3-7-22(23)26(32)29-15-13-28(14-16-29)21-9-10-24(31(33)34)25(17-21)30-12-11-19-5-1-2-6-20(19)18-30/h1-10,17H,11-16,18H2
InChIKeyORQHVSTYYAHUAJ-UHFFFAOYSA-N
XLogP4.77
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2,5-dichlorophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2972663
naphthalen-1-yl-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 5174506
2-[5-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-3,4-dihydro-1H-isoquinoline
CID 3295407
2-[5-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-3,4-dihydro-1H-isoquinoline
CID 2954272
[4-(3-chlorophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 739922
(3-chloro-1-benzothiophen-2-yl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2968044
4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carboxylic acid
CID 166791983
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 1291075
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 16644825
(3-chloro-4-methylphenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone
CID 2969436
2-(2-chlorophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 2974991
5-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid
CID 154929721

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]piperazin-1-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]piperazin-1-yl]methanone (CID 3912733) is (2-chlorophenyl)-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]piperazin-1-yl]methanone is O=C(c1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CCc4ccccc4C3)c2)CC1.
What is the InChIKey of (2-chlorophenyl)-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]piperazin-1-yl]methanone?
The InChIKey is ORQHVSTYYAHUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O3/c27-23-8-4-3-7-22(23)26(32)29-15-13-28(14-16-29)21-9-10-24(31(33)34)25(17-21)30-12-11-19-5-1-2-6-20(19)18-30/h1-10,17H,11-16,18H2.
What are the key properties of (2-chlorophenyl)-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]piperazin-1-yl]methanone?
(2-chlorophenyl)-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]piperazin-1-yl]methanone has a molecular weight of 476.96 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 3912733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).