N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C22H20ClN3O2 — CID 60600808

IUPACN-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1ccc(OCc2ccccn2)c(Cl)c1)N1CCc2ccccc2C1
InChIInChI=1S/C22H20ClN3O2/c23-20-13-18(8-9-21(20)28-15-19-7-3-4-11-24-19)25-22(27)26-12-10-16-5-1-2-6-17(16)14-26/h1-9,11,13H,10,12,14-15H2,(H,25,27)
InChIKeyWQUSTJIHDQPMKK-UHFFFAOYSA-N
MW393.87 g/mol
LogP4.90
Rot. Bonds4

About N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 60600808) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID60600808
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC NameN-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1ccc(OCc2ccccn2)c(Cl)c1)N1CCc2ccccc2C1
InChIInChI=1S/C22H20ClN3O2/c23-20-13-18(8-9-21(20)28-15-19-7-3-4-11-24-19)25-22(27)26-12-10-16-5-1-2-6-17(16)14-26/h1-9,11,13H,10,12,14-15H2,(H,25,27)
InChIKeyWQUSTJIHDQPMKK-UHFFFAOYSA-N
XLogP4.90
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzoyl-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]piperazine-1-carboxamide
CID 60600985
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]benzamide
CID 175816662
N-(3-chloro-4-methoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 113108333
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-2-(cyclopropylmethylamino)acetamide
CID 119867082
N-(4-acetyl-3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 20716372
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 75396327
1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120549686
N-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 846926
N-[(2,4-dichlorophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108881016
1-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-(2-phenylethyl)urea
CID 60599188
2-[[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]carbamoylamino]-N-methylacetamide
CID 60601007
N-(3,4-dichlorophenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 17184514

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 60600808) is N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(Nc1ccc(OCc2ccccn2)c(Cl)c1)N1CCc2ccccc2C1.
What is the InChIKey of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is WQUSTJIHDQPMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c23-20-13-18(8-9-21(20)28-15-19-7-3-4-11-24-19)25-22(27)26-12-10-16-5-1-2-6-17(16)14-26/h1-9,11,13H,10,12,14-15H2,(H,25,27).
What are the key properties of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 393.87 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 60600808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).