2-chloro-6-methoxy-N-[4-[1-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)piperidin-4-yl]phenyl]benzamide

C30H32ClN3O3 — CID 171681200

IUPAC2-chloro-6-methoxy-N-[4-[1-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)piperidin-4-yl]phenyl]benzamide
SMILESCOc1cccc(Cl)c1C(=O)Nc1ccc(C2CCN(C(=O)C3Cc4ccccc4CN3C)CC2)cc1
InChIInChI=1S/C30H32ClN3O3/c1-33-19-23-7-4-3-6-22(23)18-26(33)30(36)34-16-14-21(15-17-34)20-10-12-24(13-11-20)32-29(35)28-25(31)8-5-9-27(28)37-2/h3-13,21,26H,14-19H2,1-2H3,(H,32,35)
InChIKeyNVKDEEAJTPCSQT-UHFFFAOYSA-N
MW518.06 g/mol
LogP5.36
Rot. Bonds5

About 2-chloro-6-methoxy-N-[4-[1-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)piperidin-4-yl]phenyl]benzamide

2-chloro-6-methoxy-N-[4-[1-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)piperidin-4-yl]phenyl]benzamide (PubChem CID 171681200) has the molecular formula C30H32ClN3O3 and a molecular weight of 518.06 g/mol. Its IUPAC name is 2-chloro-6-methoxy-N-[4-[1-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)piperidin-4-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-6-methoxy-N-[4-[1-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)piperidin-4-yl]phenyl]benzamide
PubChem CID171681200
Molecular FormulaC30H32ClN3O3
Molecular Weight518.06 g/mol
Exact Mass517.21
IUPAC Name2-chloro-6-methoxy-N-[4-[1-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)piperidin-4-yl]phenyl]benzamide
SMILESCOc1cccc(Cl)c1C(=O)Nc1ccc(C2CCN(C(=O)C3Cc4ccccc4CN3C)CC2)cc1
InChIInChI=1S/C30H32ClN3O3/c1-33-19-23-7-4-3-6-22(23)18-26(33)30(36)34-16-14-21(15-17-34)20-10-12-24(13-11-20)32-29(35)28-25(31)8-5-9-27(28)37-2/h3-13,21,26H,14-19H2,1-2H3,(H,32,35)
InChIKeyNVKDEEAJTPCSQT-UHFFFAOYSA-N
XLogP5.36
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.06
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-6-methoxy-N-[4-[1-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)piperidin-4-yl]phenyl]benzamide with MolForge

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Related Compounds

N-[4-[1-[3-(4-chlorophenyl)prop-2-ynoyl]piperidin-4-yl]phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 171683367
[1-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 97192479
2-fluoro-6-methoxy-N-[4-(1-prop-2-enoylpiperidin-4-yl)phenyl]benzamide
CID 172889479
2,6-dimethoxy-N-[4-[1-[4-[(2-methylpropan-2-yl)oxy]benzoyl]piperidin-4-yl]phenyl]benzamide
CID 171685751
2-(4-chloro-2-methoxyphenyl)-N-[4-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]phenyl]acetamide
CID 171681053
[4-(2-methoxyphenyl)piperidin-1-yl]-[(2S)-1-methylazepan-2-yl]methanone
CID 97188979
[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-pyridin-4-yloxypiperidin-1-yl)methanone
CID 124752647
[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 97269783
N-[4-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]phenyl]-3-fluoro-2-nitrobenzamide
CID 171684890
2-chloro-N-[4-(2-hydroxyethyl)phenyl]-6-methoxybenzamide
CID 75381688
2,6-dimethoxy-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]benzamide
CID 99970957
methoxymethane;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 91129001

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methoxy-N-[4-[1-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)piperidin-4-yl]phenyl]benzamide?
The IUPAC name of 2-chloro-6-methoxy-N-[4-[1-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)piperidin-4-yl]phenyl]benzamide (CID 171681200) is 2-chloro-6-methoxy-N-[4-[1-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)piperidin-4-yl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-6-methoxy-N-[4-[1-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)piperidin-4-yl]phenyl]benzamide?
The canonical SMILES for 2-chloro-6-methoxy-N-[4-[1-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)piperidin-4-yl]phenyl]benzamide is COc1cccc(Cl)c1C(=O)Nc1ccc(C2CCN(C(=O)C3Cc4ccccc4CN3C)CC2)cc1.
What is the InChIKey of 2-chloro-6-methoxy-N-[4-[1-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)piperidin-4-yl]phenyl]benzamide?
The InChIKey is NVKDEEAJTPCSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O3/c1-33-19-23-7-4-3-6-22(23)18-26(33)30(36)34-16-14-21(15-17-34)20-10-12-24(13-11-20)32-29(35)28-25(31)8-5-9-27(28)37-2/h3-13,21,26H,14-19H2,1-2H3,(H,32,35).
What are the key properties of 2-chloro-6-methoxy-N-[4-[1-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)piperidin-4-yl]phenyl]benzamide?
2-chloro-6-methoxy-N-[4-[1-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)piperidin-4-yl]phenyl]benzamide has a molecular weight of 518.06 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methoxy-N-[4-[1-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)piperidin-4-yl]phenyl]benzamide is sourced from PubChem (CID 171681200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).