(3S)-3-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidine-1-carboxamide

C16H20ClN3O2 — CID 164630358

IUPAC(3S)-3-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidine-1-carboxamide
SMILESNC(=O)N1CCC[C@H](C(=O)N2CCc3c(Cl)cccc3C2)C1
InChIInChI=1S/C16H20ClN3O2/c17-14-5-1-3-11-9-19(8-6-13(11)14)15(21)12-4-2-7-20(10-12)16(18)22/h1,3,5,12H,2,4,6-10H2,(H2,18,22)/t12-/m0/s1
InChIKeyMLCNGLRSFGNWPX-LBPRGKRZSA-N
MW321.81 g/mol
LogP2.02
Rot. Bonds1

About (3S)-3-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidine-1-carboxamide

(3S)-3-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidine-1-carboxamide (PubChem CID 164630358) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is (3S)-3-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidine-1-carboxamide
PubChem CID164630358
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name(3S)-3-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidine-1-carboxamide
SMILESNC(=O)N1CCC[C@H](C(=O)N2CCc3c(Cl)cccc3C2)C1
InChIInChI=1S/C16H20ClN3O2/c17-14-5-1-3-11-9-19(8-6-13(11)14)15(21)12-4-2-7-20(10-12)16(18)22/h1,3,5,12H,2,4,6-10H2,(H2,18,22)/t12-/m0/s1
InChIKeyMLCNGLRSFGNWPX-LBPRGKRZSA-N
XLogP2.02
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-3-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidine-1-carboxamide with MolForge

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Related Compounds

[1-(4-chlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]urea
CID 4883049
N~3~-(2-chlorobenzyl)-N~1~,N~1~-dimethylpiperidine-1,3-dicarboxamide
CID 3244350
5-[(5-chloro-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-1-[3-(4-morpholinyl)propyl]-2-piperidinone
CID 24791455
[1-(2-chloro-6-fluorobenzyl)piperidin-4-yl](3,4-dihydroisoquinolin-2(1H)-yl)methanone
CID 5109765
[1-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexyl]urea
CID 71866703
[(2R)-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopentan-2-yl]urea
CID 75379925
[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 4692242
[1-(2-Chlorobenzyl)piperidin-3-yl](piperidin-1-yl)methanone
CID 3651330
[1-(3-Chlorobenzyl)piperidin-3-yl](piperidin-1-yl)methanone
CID 4194603
1-[3-(5-chloro-3,4-dihydroisoquinolin-2(1H)-yl)-3-oxopropyl]azepan-2-one
CID 91777909
N-(3-chloro-2-methylbenzyl)-4-(2-oxopiperidin-1-yl)butanamide
CID 131944274
[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-fluoropiperidin-3-yl)methanone
CID 176359147

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidine-1-carboxamide?
The IUPAC name of (3S)-3-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidine-1-carboxamide (CID 164630358) is (3S)-3-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidine-1-carboxamide.
What is the SMILES notation for (3S)-3-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidine-1-carboxamide?
The canonical SMILES for (3S)-3-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidine-1-carboxamide is NC(=O)N1CCC[C@H](C(=O)N2CCc3c(Cl)cccc3C2)C1.
What is the InChIKey of (3S)-3-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidine-1-carboxamide?
The InChIKey is MLCNGLRSFGNWPX-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c17-14-5-1-3-11-9-19(8-6-13(11)14)15(21)12-4-2-7-20(10-12)16(18)22/h1,3,5,12H,2,4,6-10H2,(H2,18,22)/t12-/m0/s1.
What are the key properties of (3S)-3-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidine-1-carboxamide?
(3S)-3-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidine-1-carboxamide has a molecular weight of 321.81 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidine-1-carboxamide is sourced from PubChem (CID 164630358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).