N-[2-[[4-[2-(6-hydroxy-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide

C37H36N4O6 — CID 121256122

IUPACN-[2-[[4-[2-(6-hydroxy-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide
SMILESCOc1cc2c(cc1O)CCN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)C2
InChIInChI=1S/C37H36N4O6/c1-45-33-18-27-22-41(15-13-24(27)17-32(33)42)14-12-23-8-10-28(11-9-23)39-37(44)29-19-34(46-2)35(47-3)20-31(29)40-36(43)26-16-25-6-4-5-7-30(25)38-21-26/h4-11,16-21,42H,12-15,22H2,1-3H3,(H,39,44)(H,40,43)
InChIKeyFBGCOQMDEHLJNV-UHFFFAOYSA-N
MW632.72 g/mol
LogP6.07
Rot. Bonds10

About N-[2-[[4-[2-(6-hydroxy-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide

N-[2-[[4-[2-(6-hydroxy-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide (PubChem CID 121256122) has the molecular formula C37H36N4O6 and a molecular weight of 632.72 g/mol. Its IUPAC name is N-[2-[[4-[2-(6-hydroxy-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[2-(6-hydroxy-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide
PubChem CID121256122
Molecular FormulaC37H36N4O6
Molecular Weight632.72 g/mol
Exact Mass632.26
IUPAC NameN-[2-[[4-[2-(6-hydroxy-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide
SMILESCOc1cc2c(cc1O)CCN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)C2
InChIInChI=1S/C37H36N4O6/c1-45-33-18-27-22-41(15-13-24(27)17-32(33)42)14-12-23-8-10-28(11-9-23)39-37(44)29-19-34(46-2)35(47-3)20-31(29)40-36(43)26-16-25-6-4-5-7-30(25)38-21-26/h4-11,16-21,42H,12-15,22H2,1-3H3,(H,39,44)(H,40,43)
InChIKeyFBGCOQMDEHLJNV-UHFFFAOYSA-N
XLogP6.07
TPSA122.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.72
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide;methanesulfonic acid;hydrate
CID 167995906
6-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide;quinoline-3-carboxylic acid
CID 172782919
N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-2-methylbenzamide
CID 22004551
4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-(quinoline-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 54581538
N-[2-[[4-[2-[(3-hydroxy-4-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide
CID 91174265
N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-2-oxoethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide
CID 175541089
N-[2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide
CID 163249263
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 122188621
N-[4,5-dimethoxy-2-(methylcarbamoyl)phenyl]quinoline-3-carboxamide
CID 142827920
2-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methoxyphenyl]benzamide
CID 70011881
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[2-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]prop-2-enoylamino]-4,5-dimethoxybenzamide
CID 130382915
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(dodecanoylamino)benzamide
CID 122188659

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-(6-hydroxy-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide?
The IUPAC name of N-[2-[[4-[2-(6-hydroxy-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide (CID 121256122) is N-[2-[[4-[2-(6-hydroxy-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide.
What is the SMILES notation for N-[2-[[4-[2-(6-hydroxy-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide?
The canonical SMILES for N-[2-[[4-[2-(6-hydroxy-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide is COc1cc2c(cc1O)CCN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)C2.
What is the InChIKey of N-[2-[[4-[2-(6-hydroxy-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide?
The InChIKey is FBGCOQMDEHLJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N4O6/c1-45-33-18-27-22-41(15-13-24(27)17-32(33)42)14-12-23-8-10-28(11-9-23)39-37(44)29-19-34(46-2)35(47-3)20-31(29)40-36(43)26-16-25-6-4-5-7-30(25)38-21-26/h4-11,16-21,42H,12-15,22H2,1-3H3,(H,39,44)(H,40,43).
What are the key properties of N-[2-[[4-[2-(6-hydroxy-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide?
N-[2-[[4-[2-(6-hydroxy-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide has a molecular weight of 632.72 g/mol, XLogP of 6.07, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[2-(6-hydroxy-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide is sourced from PubChem (CID 121256122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).