2-cyclopropyl-N-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1H-pyrrole-3-carboxamide

C21H27N3O2 — CID 126810591

IUPAC2-cyclopropyl-N-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1H-pyrrole-3-carboxamide
SMILESCC(C)(O)CN1CCc2c(cccc2NC(=O)c2cc[nH]c2C2CC2)C1
InChIInChI=1S/C21H27N3O2/c1-21(2,26)13-24-11-9-16-15(12-24)4-3-5-18(16)23-20(25)17-8-10-22-19(17)14-6-7-14/h3-5,8,10,14,22,26H,6-7,9,11-13H2,1-2H3,(H,23,25)
InChIKeyGCNMYJQOROKPHQ-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.27
Rot. Bonds5

About 2-cyclopropyl-N-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1H-pyrrole-3-carboxamide

2-cyclopropyl-N-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1H-pyrrole-3-carboxamide (PubChem CID 126810591) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-cyclopropyl-N-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1H-pyrrole-3-carboxamide
PubChem CID126810591
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name2-cyclopropyl-N-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1H-pyrrole-3-carboxamide
SMILESCC(C)(O)CN1CCc2c(cccc2NC(=O)c2cc[nH]c2C2CC2)C1
InChIInChI=1S/C21H27N3O2/c1-21(2,26)13-24-11-9-16-15(12-24)4-3-5-18(16)23-20(25)17-8-10-22-19(17)14-6-7-14/h3-5,8,10,14,22,26H,6-7,9,11-13H2,1-2H3,(H,23,25)
InChIKeyGCNMYJQOROKPHQ-UHFFFAOYSA-N
XLogP3.27
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-cyclopropyl-N-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1H-pyrrole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 111111655
3-[[[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]methyl]-1H-pyridin-2-one
CID 146104553
2-cyclopropyl-N-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-6-methylpyrimidine-4-carboxamide
CID 146080226
1-[5-[(3,4-dimethoxy-2-methylphenyl)methylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-2-ol
CID 167988189
2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559322
N-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-chloro-2,4-dimethoxybenzamide
CID 102242040
N-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide
CID 146078871
N-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 166232149
2-ethyl-5-[(2-methylbenzoyl)amino]-3,4-dihydro-1H-isoquinoline-8-sulfonyl chloride
CID 87229726
1-phenyl-3-[2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea;hydrochloride
CID 119931550
N-[2-[2-(2-hydroxyethoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 111439571
4-tert-butyl-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide
CID 18687370

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1H-pyrrole-3-carboxamide (CID 126810591) is 2-cyclopropyl-N-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1H-pyrrole-3-carboxamide is CC(C)(O)CN1CCc2c(cccc2NC(=O)c2cc[nH]c2C2CC2)C1.
What is the InChIKey of 2-cyclopropyl-N-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1H-pyrrole-3-carboxamide?
The InChIKey is GCNMYJQOROKPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-21(2,26)13-24-11-9-16-15(12-24)4-3-5-18(16)23-20(25)17-8-10-22-19(17)14-6-7-14/h3-5,8,10,14,22,26H,6-7,9,11-13H2,1-2H3,(H,23,25).
What are the key properties of 2-cyclopropyl-N-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1H-pyrrole-3-carboxamide?
2-cyclopropyl-N-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1H-pyrrole-3-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 126810591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).