N-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide

C21H35N3O2 — CID 123970930

IUPACN-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
SMILESCC1CC(C)CN(C(=O)CCCNC(=O)N2CCC3CCCC=C3C2)C1
InChIInChI=1S/C21H35N3O2/c1-16-12-17(2)14-24(13-16)20(25)8-5-10-22-21(26)23-11-9-18-6-3-4-7-19(18)15-23/h7,16-18H,3-6,8-15H2,1-2H3,(H,22,26)
InChIKeyWDRFHZAKCDRHER-UHFFFAOYSA-N
MW361.53 g/mol
LogP3.41
Rot. Bonds4

About N-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide

N-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide (PubChem CID 123970930) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is N-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
PubChem CID123970930
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC NameN-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
SMILESCC1CC(C)CN(C(=O)CCCNC(=O)N2CCC3CCCC=C3C2)C1
InChIInChI=1S/C21H35N3O2/c1-16-12-17(2)14-24(13-16)20(25)8-5-10-22-21(26)23-11-9-18-6-3-4-7-19(18)15-23/h7,16-18H,3-6,8-15H2,1-2H3,(H,22,26)
InChIKeyWDRFHZAKCDRHER-UHFFFAOYSA-N
XLogP3.41
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 53.41
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide (CID 123970930) is N-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide is CC1CC(C)CN(C(=O)CCCNC(=O)N2CCC3CCCC=C3C2)C1.
What is the InChIKey of N-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide?
The InChIKey is WDRFHZAKCDRHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O2/c1-16-12-17(2)14-24(13-16)20(25)8-5-10-22-21(26)23-11-9-18-6-3-4-7-19(18)15-23/h7,16-18H,3-6,8-15H2,1-2H3,(H,22,26).
What are the key properties of N-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide?
N-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide has a molecular weight of 361.53 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 123970930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).