3-chloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)-2-methylbenzamide;N-(1-isoquinolin-1-ylpiperidin-4-yl)-4-phenoxybenzamide

C49H47ClN6O3 — CID 68880252

IUPAC3-chloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)-2-methylbenzamide;N-(1-isoquinolin-1-ylpiperidin-4-yl)-4-phenoxybenzamide
SMILESCc1c(Cl)cccc1C(=O)NC1CCN(c2nccc3ccccc23)CC1.O=C(NC1CCN(c2nccc3ccccc23)CC1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H25N3O2.C22H22ClN3O/c31-27(21-10-12-24(13-11-21)32-23-7-2-1-3-8-23)29-22-15-18-30(19-16-22)26-25-9-5-4-6-20(25)14-17-28-26;1-15-18(7-4-8-20(15)23)22(27)25-17-10-13-26(14-11-17)21-19-6-3-2-5-16(19)9-12-24-21/h1-14,17,22H,15-16,18-19H2,(H,29,31);2-9,12,17H,10-11,13-14H2,1H3,(H,25,27)
InChIKeyYDCPDGJSECOSEP-UHFFFAOYSA-N
MW803.41 g/mol
LogP10.02
Rot. Bonds8

About 3-chloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)-2-methylbenzamide;N-(1-isoquinolin-1-ylpiperidin-4-yl)-4-phenoxybenzamide

3-chloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)-2-methylbenzamide;N-(1-isoquinolin-1-ylpiperidin-4-yl)-4-phenoxybenzamide (PubChem CID 68880252) has the molecular formula C49H47ClN6O3 and a molecular weight of 803.41 g/mol. Its IUPAC name is 3-chloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)-2-methylbenzamide;N-(1-isoquinolin-1-ylpiperidin-4-yl)-4-phenoxybenzamide.

Molecular Properties

Compound Name3-chloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)-2-methylbenzamide;N-(1-isoquinolin-1-ylpiperidin-4-yl)-4-phenoxybenzamide
PubChem CID68880252
Molecular FormulaC49H47ClN6O3
Molecular Weight803.41 g/mol
Exact Mass802.34
IUPAC Name3-chloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)-2-methylbenzamide;N-(1-isoquinolin-1-ylpiperidin-4-yl)-4-phenoxybenzamide
SMILESCc1c(Cl)cccc1C(=O)NC1CCN(c2nccc3ccccc23)CC1.O=C(NC1CCN(c2nccc3ccccc23)CC1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H25N3O2.C22H22ClN3O/c31-27(21-10-12-24(13-11-21)32-23-7-2-1-3-8-23)29-22-15-18-30(19-16-22)26-25-9-5-4-6-20(25)14-17-28-26;1-15-18(7-4-8-20(15)23)22(27)25-17-10-13-26(14-11-17)21-19-6-3-2-5-16(19)9-12-24-21/h1-14,17,22H,15-16,18-19H2,(H,29,31);2-9,12,17H,10-11,13-14H2,1H3,(H,25,27)
InChIKeyYDCPDGJSECOSEP-UHFFFAOYSA-N
XLogP10.02
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.41
LogP ≤ 510.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,3-dichloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)benzamide
CID 24831481
2-chloro-3-methyl-N-(1-quinolin-4-ylpiperidin-4-yl)benzamide;4-phenoxy-N-(1-quinolin-4-ylpiperidin-4-yl)benzamide
CID 68880273
2,3-dichloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)benzamide;2,3-dichloro-N-[1-[6-(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]benzamide
CID 161483146
2,3-dichloro-N-[1-[7-(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]benzamide
CID 68878574
2,3-dichloro-N-[1-(6-cyanoisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-(6-methoxyisoquinolin-1-yl)piperidin-4-yl]benzamide
CID 68879985
N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methylbenzamide
CID 68881620
N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-2-fluorobenzamide
CID 68880991
2,3-dichloro-N-[1-(6-cyanoisoquinolin-1-yl)piperidin-4-yl]benzamide
CID 68879436
N-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]benzamide
CID 166217661
propyl N-(1-isoquinolin-1-ylpiperidin-4-yl)carbamate
CID 174501315
2,3-dichloro-N-[1-[5-(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]benzamide
CID 68879893
benzene;2,3-dichloro-N-[1-(3-ethynylisoquinolin-1-yl)piperidin-4-yl]benzamide
CID 87610883

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)-2-methylbenzamide;N-(1-isoquinolin-1-ylpiperidin-4-yl)-4-phenoxybenzamide?
The IUPAC name of 3-chloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)-2-methylbenzamide;N-(1-isoquinolin-1-ylpiperidin-4-yl)-4-phenoxybenzamide (CID 68880252) is 3-chloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)-2-methylbenzamide;N-(1-isoquinolin-1-ylpiperidin-4-yl)-4-phenoxybenzamide.
What is the SMILES notation for 3-chloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)-2-methylbenzamide;N-(1-isoquinolin-1-ylpiperidin-4-yl)-4-phenoxybenzamide?
The canonical SMILES for 3-chloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)-2-methylbenzamide;N-(1-isoquinolin-1-ylpiperidin-4-yl)-4-phenoxybenzamide is Cc1c(Cl)cccc1C(=O)NC1CCN(c2nccc3ccccc23)CC1.O=C(NC1CCN(c2nccc3ccccc23)CC1)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-chloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)-2-methylbenzamide;N-(1-isoquinolin-1-ylpiperidin-4-yl)-4-phenoxybenzamide?
The InChIKey is YDCPDGJSECOSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2.C22H22ClN3O/c31-27(21-10-12-24(13-11-21)32-23-7-2-1-3-8-23)29-22-15-18-30(19-16-22)26-25-9-5-4-6-20(25)14-17-28-26;1-15-18(7-4-8-20(15)23)22(27)25-17-10-13-26(14-11-17)21-19-6-3-2-5-16(19)9-12-24-21/h1-14,17,22H,15-16,18-19H2,(H,29,31);2-9,12,17H,10-11,13-14H2,1H3,(H,25,27).
What are the key properties of 3-chloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)-2-methylbenzamide;N-(1-isoquinolin-1-ylpiperidin-4-yl)-4-phenoxybenzamide?
3-chloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)-2-methylbenzamide;N-(1-isoquinolin-1-ylpiperidin-4-yl)-4-phenoxybenzamide has a molecular weight of 803.41 g/mol, XLogP of 10.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)-2-methylbenzamide;N-(1-isoquinolin-1-ylpiperidin-4-yl)-4-phenoxybenzamide is sourced from PubChem (CID 68880252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).