4,5-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-pyrrole-2-carboxamide

C16H17Cl2N3O — CID 37495208

IUPAC4,5-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCCN1CCc2ccccc2C1)c1cc(Cl)c(Cl)[nH]1
InChIInChI=1S/C16H17Cl2N3O/c17-13-9-14(20-15(13)18)16(22)19-6-8-21-7-5-11-3-1-2-4-12(11)10-21/h1-4,9,20H,5-8,10H2,(H,19,22)
InChIKeyUPIBICCKBOQKDW-UHFFFAOYSA-N
MW338.24 g/mol
LogP3.11
Rot. Bonds4

About 4,5-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-pyrrole-2-carboxamide

4,5-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-pyrrole-2-carboxamide (PubChem CID 37495208) has the molecular formula C16H17Cl2N3O and a molecular weight of 338.24 g/mol. Its IUPAC name is 4,5-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4,5-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-pyrrole-2-carboxamide
PubChem CID37495208
Molecular FormulaC16H17Cl2N3O
Molecular Weight338.24 g/mol
Exact Mass337.07
IUPAC Name4,5-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCCN1CCc2ccccc2C1)c1cc(Cl)c(Cl)[nH]1
InChIInChI=1S/C16H17Cl2N3O/c17-13-9-14(20-15(13)18)16(22)19-6-8-21-7-5-11-3-1-2-4-12(11)10-21/h1-4,9,20H,5-8,10H2,(H,19,22)
InChIKeyUPIBICCKBOQKDW-UHFFFAOYSA-N
XLogP3.11
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.24
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 78851426
2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-methylsulfonylbenzamide
CID 78852432
4,5-dichloro-N-(3-piperidin-1-ylpropyl)-1H-pyrrole-2-carboxamide
CID 78833399
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methylsulfonylbenzamide
CID 37496622
4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 110442787
2-chloro-N-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-1-oxopropan-2-yl]benzamide
CID 51113341
2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide;dihydrochloride
CID 119946558
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[(R)-methylsulfinyl]benzamide
CID 37495319
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 71271945
4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-fluorobenzamide
CID 37099417
4-cyano-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide
CID 38552982

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4,5-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-pyrrole-2-carboxamide (CID 37495208) is 4,5-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4,5-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4,5-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-pyrrole-2-carboxamide is O=C(NCCN1CCc2ccccc2C1)c1cc(Cl)c(Cl)[nH]1.
What is the InChIKey of 4,5-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is UPIBICCKBOQKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N3O/c17-13-9-14(20-15(13)18)16(22)19-6-8-21-7-5-11-3-1-2-4-12(11)10-21/h1-4,9,20H,5-8,10H2,(H,19,22).
What are the key properties of 4,5-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-pyrrole-2-carboxamide?
4,5-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 338.24 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 37495208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).