2-[(3-chlorophenyl)methyl]-3-hydroxy-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]isoindole-5-carboxamide

C27H34ClN3O2 — CID 91578503

IUPAC2-[(3-chlorophenyl)methyl]-3-hydroxy-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]isoindole-5-carboxamide
SMILESCC(C)C1CCCCN1CCCNC(=O)c1ccc2cn(Cc3cccc(Cl)c3)c(O)c2c1
InChIInChI=1S/C27H34ClN3O2/c1-19(2)25-9-3-4-13-30(25)14-6-12-29-26(32)21-10-11-22-18-31(27(33)24(22)16-21)17-20-7-5-8-23(28)15-20/h5,7-8,10-11,15-16,18-19,25,33H,3-4,6,9,12-14,17H2,1-2H3,(H,29,32)
InChIKeyMAPBIVRROQYLLC-UHFFFAOYSA-N
MW468.04 g/mol
LogP5.68
Rot. Bonds8

About 2-[(3-chlorophenyl)methyl]-3-hydroxy-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]isoindole-5-carboxamide

2-[(3-chlorophenyl)methyl]-3-hydroxy-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]isoindole-5-carboxamide (PubChem CID 91578503) has the molecular formula C27H34ClN3O2 and a molecular weight of 468.04 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-3-hydroxy-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]isoindole-5-carboxamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-3-hydroxy-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]isoindole-5-carboxamide
PubChem CID91578503
Molecular FormulaC27H34ClN3O2
Molecular Weight468.04 g/mol
Exact Mass467.23
IUPAC Name2-[(3-chlorophenyl)methyl]-3-hydroxy-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]isoindole-5-carboxamide
SMILESCC(C)C1CCCCN1CCCNC(=O)c1ccc2cn(Cc3cccc(Cl)c3)c(O)c2c1
InChIInChI=1S/C27H34ClN3O2/c1-19(2)25-9-3-4-13-30(25)14-6-12-29-26(32)21-10-11-22-18-31(27(33)24(22)16-21)17-20-7-5-8-23(28)15-20/h5,7-8,10-11,15-16,18-19,25,33H,3-4,6,9,12-14,17H2,1-2H3,(H,29,32)
InChIKeyMAPBIVRROQYLLC-UHFFFAOYSA-N
XLogP5.68
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.04
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chlorophenyl)methyl]-3-hydroxy-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]isoindole-5-carboxamide
CID 91606907
2-[(4-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]isoindole-5-carboxamide
CID 91078396
2-[(4-bromophenyl)methyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]-3-hydroxyisoindole-5-carboxamide
CID 90800740
2-[(4-bromophenyl)methyl]-N-[3-(2-butylpiperidin-1-yl)propyl]-3-hydroxyisoindole-5-carboxamide
CID 91357941
ethane;2-[(4-methylphenyl)methyl]-3-oxo-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]-1H-isoindole-5-carboxamide
CID 143924112
N-[4-(2-methylpiperidin-1-yl)butyl]naphthalene-2-carboxamide
CID 51115795
3-[(3-chlorophenyl)sulfamoyl]-N-[4-(2-methylpiperidin-1-yl)butyl]benzamide
CID 55725020
3,4-dichloro-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]benzamide
CID 9473209
2-[(3-chlorophenyl)methyl]isoindol-1-ol
CID 91493733
(2R)-2-(3-chlorophenoxy)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]propanamide
CID 94018587
1-[(3-chlorophenyl)methylsulfonyl]-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]piperidine-4-carboxamide
CID 92680805
4-hydroxy-3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 103956294

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-3-hydroxy-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]isoindole-5-carboxamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-3-hydroxy-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]isoindole-5-carboxamide (CID 91578503) is 2-[(3-chlorophenyl)methyl]-3-hydroxy-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]isoindole-5-carboxamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-3-hydroxy-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]isoindole-5-carboxamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-3-hydroxy-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]isoindole-5-carboxamide is CC(C)C1CCCCN1CCCNC(=O)c1ccc2cn(Cc3cccc(Cl)c3)c(O)c2c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-3-hydroxy-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]isoindole-5-carboxamide?
The InChIKey is MAPBIVRROQYLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O2/c1-19(2)25-9-3-4-13-30(25)14-6-12-29-26(32)21-10-11-22-18-31(27(33)24(22)16-21)17-20-7-5-8-23(28)15-20/h5,7-8,10-11,15-16,18-19,25,33H,3-4,6,9,12-14,17H2,1-2H3,(H,29,32).
What are the key properties of 2-[(3-chlorophenyl)methyl]-3-hydroxy-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]isoindole-5-carboxamide?
2-[(3-chlorophenyl)methyl]-3-hydroxy-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]isoindole-5-carboxamide has a molecular weight of 468.04 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-3-hydroxy-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]isoindole-5-carboxamide is sourced from PubChem (CID 91578503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).