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

C22H33N3O2 — CID 123719557

IUPACN-[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
SMILESO=C(CCNC(=O)N1CCCC2CCCC=C21)N1CCC2CCCC=C2C1
InChIInChI=1S/C22H33N3O2/c26-21(24-15-12-17-6-1-2-8-19(17)16-24)11-13-23-22(27)25-14-5-9-18-7-3-4-10-20(18)25/h8,10,17-18H,1-7,9,11-16H2,(H,23,27)
InChIKeyUJKDDKLGDLOARR-UHFFFAOYSA-N
MW371.53 g/mol
LogP3.82
Rot. Bonds3

About 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

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 (PubChem CID 123719557) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID123719557
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC NameN-[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
SMILESO=C(CCNC(=O)N1CCCC2CCCC=C21)N1CCC2CCCC=C2C1
InChIInChI=1S/C22H33N3O2/c26-21(24-15-12-17-6-1-2-8-19(17)16-24)11-13-23-22(27)25-14-5-9-18-7-3-4-10-20(18)25/h8,10,17-18H,1-7,9,11-16H2,(H,23,27)
InChIKeyUJKDDKLGDLOARR-UHFFFAOYSA-N
XLogP3.82
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide
CID 123492861
4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid
CID 66794632
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-aminopropan-1-one
CID 66794660
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-aminoethanone
CID 66795103
N-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
CID 123970930
N-(3-aminopropyl)-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
CID 123678533
N-[3-[methyl(propyl)amino]-3-oxopropyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide
CID 123208252
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-sulfanylpropan-1-one
CID 87153995
1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-propan-2-ylurea
CID 66794354
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-chloroethanone
CID 66794369
N-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide
CID 123858358
N-[3-(cycloheptylcarbamoylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
CID 123837159

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCNC(=O)N1CCCC2CCCC=C21)N1CCC2CCCC=C2C1.
What is the InChIKey of 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?
The InChIKey is UJKDDKLGDLOARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2/c26-21(24-15-12-17-6-1-2-8-19(17)16-24)11-13-23-22(27)25-14-5-9-18-7-3-4-10-20(18)25/h8,10,17-18H,1-7,9,11-16H2,(H,23,27).
What are the key properties of 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?
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 has a molecular weight of 371.53 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123719557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).