N-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride

C22H28ClN5O2 — CID 120731431

IUPACN-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCC(=O)N1CCNCC1c1cccnc1)N1CCc2ccccc2C1
InChIInChI=1S/C22H27N5O2.ClH/c28-21(27-13-11-24-15-20(27)18-6-3-9-23-14-18)7-10-25-22(29)26-12-8-17-4-1-2-5-19(17)16-26;/h1-6,9,14,20,24H,7-8,10-13,15-16H2,(H,25,29);1H
InChIKeyCKOQNAFJADLAGO-UHFFFAOYSA-N
MW429.95 g/mol
LogP2.13
Rot. Bonds4

About N-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride

N-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride (PubChem CID 120731431) has the molecular formula C22H28ClN5O2 and a molecular weight of 429.95 g/mol. Its IUPAC name is N-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride
PubChem CID120731431
Molecular FormulaC22H28ClN5O2
Molecular Weight429.95 g/mol
Exact Mass429.19
IUPAC NameN-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCC(=O)N1CCNCC1c1cccnc1)N1CCc2ccccc2C1
InChIInChI=1S/C22H27N5O2.ClH/c28-21(27-13-11-24-15-20(27)18-6-3-9-23-14-18)7-10-25-22(29)26-12-8-17-4-1-2-5-19(17)16-26;/h1-6,9,14,20,24H,7-8,10-13,15-16H2,(H,25,29);1H
InChIKeyCKOQNAFJADLAGO-UHFFFAOYSA-N
XLogP2.13
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride with MolForge

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Related Compounds

N-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 120731432
N-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]-2-phenylacetamide;hydrochloride
CID 120730149
2,2-dimethyl-N-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]propanamide
CID 120731122
4-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one
CID 120729213
4-oxo-N,N-dipropyl-4-(2-pyridin-3-ylpiperazin-1-yl)butanamide;hydrochloride
CID 120730453
3-naphthalen-2-yl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120732001
3-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120731237
4-cyclohexyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120729739
1-(2-pyridin-3-ylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride
CID 120730031
4-methyl-N-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]benzenesulfonamide
CID 120731688
2,4-difluoro-N-[4-oxo-4-(2-pyridin-3-ylpiperazin-1-yl)butyl]benzamide
CID 120732163
3-(2-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120731728

Frequently Asked Questions

What is the IUPAC name of N-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride?
The IUPAC name of N-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride (CID 120731431) is N-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride?
The canonical SMILES for N-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride is Cl.O=C(NCCC(=O)N1CCNCC1c1cccnc1)N1CCc2ccccc2C1.
What is the InChIKey of N-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride?
The InChIKey is CKOQNAFJADLAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2.ClH/c28-21(27-13-11-24-15-20(27)18-6-3-9-23-14-18)7-10-25-22(29)26-12-8-17-4-1-2-5-19(17)16-26;/h1-6,9,14,20,24H,7-8,10-13,15-16H2,(H,25,29);1H.
What are the key properties of N-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride?
N-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride has a molecular weight of 429.95 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride is sourced from PubChem (CID 120731431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).