N-(3-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide

C13H21ClN2O2 — CID 43620624

IUPACN-(3-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
SMILESO=C(CCCl)NC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C13H21ClN2O2/c14-7-5-12(17)15-13(18)16-8-6-10-3-1-2-4-11(10)9-16/h10-11H,1-9H2,(H,15,17,18)
InChIKeyPRWPLOOTHDLKDF-UHFFFAOYSA-N
MW272.78 g/mol
LogP2.36
Rot. Bonds2

About N-(3-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide

N-(3-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide (PubChem CID 43620624) has the molecular formula C13H21ClN2O2 and a molecular weight of 272.78 g/mol. Its IUPAC name is N-(3-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
PubChem CID43620624
Molecular FormulaC13H21ClN2O2
Molecular Weight272.78 g/mol
Exact Mass272.13
IUPAC NameN-(3-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
SMILESO=C(CCCl)NC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C13H21ClN2O2/c14-7-5-12(17)15-13(18)16-8-6-10-3-1-2-4-11(10)9-16/h10-11H,1-9H2,(H,15,17,18)
InChIKeyPRWPLOOTHDLKDF-UHFFFAOYSA-N
XLogP2.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloropropyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 66804953
N-(3-chloropropanoyl)-3-ethylpiperidine-1-carboxamide
CID 43584861
N-(2-chloroacetyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 43620620
N-(2-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 43620622
N-(2-chloroacetyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
CID 43628456
N-(2-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
CID 43628457
N-(3-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
CID 43628458
3-chloro-N-[(2-methylcyclohexyl)methylcarbamoyl]propanamide
CID 55012134
N-(3-chloropropanoyl)-4-propylpiperidine-1-carboxamide
CID 62205279
N-(3-chloropropanoyl)-3-azaspiro[5.5]undecane-3-carboxamide
CID 62931718
N-(3-chloropropanoyl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide
CID 81200324
(4aR,8aR)-N-(2-chloroacetyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
CID 102727498

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-(3-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide (CID 43620624) is N-(3-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-(3-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-(3-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide is O=C(CCCl)NC(=O)N1CCC2CCCCC2C1.
What is the InChIKey of N-(3-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The InChIKey is PRWPLOOTHDLKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2/c14-7-5-12(17)15-13(18)16-8-6-10-3-1-2-4-11(10)9-16/h10-11H,1-9H2,(H,15,17,18).
What are the key properties of N-(3-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
N-(3-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide has a molecular weight of 272.78 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 43620624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).