N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl-phenylcarbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide

C31H32N4O4S — CID 91111453

IUPACN-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl-phenylcarbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCN(C(=O)c1cscc1NC(=O)c1ccc(C)nc1)c1ccccc1)CC2
InChIInChI=1S/C31H32N4O4S/c1-21-9-10-23(17-32-21)30(36)33-27-20-40-19-26(27)31(37)35(25-7-5-4-6-8-25)14-13-34-12-11-22-15-28(38-2)29(39-3)16-24(22)18-34/h4-10,15-17,19-20H,11-14,18H2,1-3H3,(H,33,36)
InChIKeyBFAVTTLIEPWPAE-UHFFFAOYSA-N
MW556.69 g/mol
LogP5.43
Rot. Bonds9

About N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl-phenylcarbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide

N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl-phenylcarbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide (PubChem CID 91111453) has the molecular formula C31H32N4O4S and a molecular weight of 556.69 g/mol. Its IUPAC name is N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl-phenylcarbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl-phenylcarbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide
PubChem CID91111453
Molecular FormulaC31H32N4O4S
Molecular Weight556.69 g/mol
Exact Mass556.21
IUPAC NameN-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl-phenylcarbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCN(C(=O)c1cscc1NC(=O)c1ccc(C)nc1)c1ccccc1)CC2
InChIInChI=1S/C31H32N4O4S/c1-21-9-10-23(17-32-21)30(36)33-27-20-40-19-26(27)31(37)35(25-7-5-4-6-8-25)14-13-34-12-11-22-15-28(38-2)29(39-3)16-24(22)18-34/h4-10,15-17,19-20H,11-14,18H2,1-3H3,(H,33,36)
InChIKeyBFAVTTLIEPWPAE-UHFFFAOYSA-N
XLogP5.43
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.69
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide
CID 15511440
N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4-methylphenyl]quinoline-3-carboxamide
CID 15511445
N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-6-methylpyridine-3-carboxamide
CID 22004526
N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 22004563
N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxamide
CID 44370455
4-Amino-isothiazole-3,5-dicarboxylic acid 3-amide 5-{[benzylcarbamoyl-(3,4-dimethoxy-phenyl)-methyl]-pyridin-3-ylmethyl-amide}
CID 3185547
3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 3239693
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 3250273
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-3-ylmethanone
CID 3516753
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]quinoline-3-carboxamide
CID 24882446
N-[2-[[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-yl]methylcarbamoyl]phenyl]quinoline-3-carboxamide
CID 44428921
N-[2-[[(2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-yl]methylcarbamoyl]phenyl]quinoline-3-carboxamide
CID 44428922

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl-phenylcarbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl-phenylcarbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide (CID 91111453) is N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl-phenylcarbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl-phenylcarbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl-phenylcarbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide is COc1cc2c(cc1OC)CN(CCN(C(=O)c1cscc1NC(=O)c1ccc(C)nc1)c1ccccc1)CC2.
What is the InChIKey of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl-phenylcarbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide?
The InChIKey is BFAVTTLIEPWPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4S/c1-21-9-10-23(17-32-21)30(36)33-27-20-40-19-26(27)31(37)35(25-7-5-4-6-8-25)14-13-34-12-11-22-15-28(38-2)29(39-3)16-24(22)18-34/h4-10,15-17,19-20H,11-14,18H2,1-3H3,(H,33,36).
What are the key properties of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl-phenylcarbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide?
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl-phenylcarbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 556.69 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl-phenylcarbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 91111453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).