N-(3-aminopropyl)-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide

C13H23N3O — CID 123678533

IUPACN-(3-aminopropyl)-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
SMILESNCCCNC(=O)N1CCC2CCCC=C2C1
InChIInChI=1S/C13H23N3O/c14-7-3-8-15-13(17)16-9-6-11-4-1-2-5-12(11)10-16/h5,11H,1-4,6-10,14H2,(H,15,17)
InChIKeyPNKIDQHIBSLBKT-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.48
Rot. Bonds3

About N-(3-aminopropyl)-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide

N-(3-aminopropyl)-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide (PubChem CID 123678533) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is N-(3-aminopropyl)-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
PubChem CID123678533
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC NameN-(3-aminopropyl)-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
SMILESNCCCNC(=O)N1CCC2CCCC=C2C1
InChIInChI=1S/C13H23N3O/c14-7-3-8-15-13(17)16-9-6-11-4-1-2-5-12(11)10-16/h5,11H,1-4,6-10,14H2,(H,15,17)
InChIKeyPNKIDQHIBSLBKT-UHFFFAOYSA-N
XLogP1.48
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(cycloheptylcarbamoylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
CID 123837159
N-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
CID 123235675
N-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
CID 123970930
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-aminopropan-1-one
CID 66794660
N-[3-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide
CID 123719557
4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid
CID 66794632
1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-propan-2-ylurea
CID 66794354
4-[4-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)thiophen-2-yl]-N-(2-aminoethyl)piperidine-1-carboxamide
CID 68789260
S-[4-[cyclohexyl(methyl)amino]-4-oxobutyl] 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbothioate
CID 123875734
N-[2-(4-cyclopentylpiperazin-1-yl)-4-pyridinyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
CID 11575104
N-[3-(cyclopropylamino)propyl]azepane-1-carboxamide
CID 79152117
4-[(4-phenylpiperidine-1-carbonyl)amino]butanoic acid
CID 122021606

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-(3-aminopropyl)-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide (CID 123678533) is N-(3-aminopropyl)-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide is NCCCNC(=O)N1CCC2CCCC=C2C1.
What is the InChIKey of N-(3-aminopropyl)-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide?
The InChIKey is PNKIDQHIBSLBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c14-7-3-8-15-13(17)16-9-6-11-4-1-2-5-12(11)10-16/h5,11H,1-4,6-10,14H2,(H,15,17).
What are the key properties of N-(3-aminopropyl)-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide?
N-(3-aminopropyl)-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide has a molecular weight of 237.35 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 123678533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).