N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-pyridin-3-ylcyclopropane-1-carboxamide

C22H27N3O — CID 49323600

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
SMILESCC(C)(CNC(=O)C1CC1c1cccnc1)N1CCc2ccccc2C1
InChIInChI=1S/C22H27N3O/c1-22(2,25-11-9-16-6-3-4-7-18(16)14-25)15-24-21(26)20-12-19(20)17-8-5-10-23-13-17/h3-8,10,13,19-20H,9,11-12,14-15H2,1-2H3,(H,24,26)
InChIKeyJFVJQHJIHCZCOE-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.14
Rot. Bonds5

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-pyridin-3-ylcyclopropane-1-carboxamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-pyridin-3-ylcyclopropane-1-carboxamide (PubChem CID 49323600) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-pyridin-3-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
PubChem CID49323600
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
SMILESCC(C)(CNC(=O)C1CC1c1cccnc1)N1CCc2ccccc2C1
InChIInChI=1S/C22H27N3O/c1-22(2,25-11-9-16-6-3-4-7-18(16)14-25)15-24-21(26)20-12-19(20)17-8-5-10-23-13-17/h3-8,10,13,19-20H,9,11-12,14-15H2,1-2H3,(H,24,26)
InChIKeyJFVJQHJIHCZCOE-UHFFFAOYSA-N
XLogP3.14
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-pyridin-3-ylcyclopropane-1-carboxamide (CID 49323600) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-pyridin-3-ylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-pyridin-3-ylcyclopropane-1-carboxamide is CC(C)(CNC(=O)C1CC1c1cccnc1)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The InChIKey is JFVJQHJIHCZCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O/c1-22(2,25-11-9-16-6-3-4-7-18(16)14-25)15-24-21(26)20-12-19(20)17-8-5-10-23-13-17/h3-8,10,13,19-20H,9,11-12,14-15H2,1-2H3,(H,24,26).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-pyridin-3-ylcyclopropane-1-carboxamide has a molecular weight of 349.48 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-pyridin-3-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 49323600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).