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

C31H32N4O4S — CID 22004496

IUPACN-[4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cscc3NC(=O)c3ccc(C)nc3)cc1)CC2
InChIInChI=1S/C31H32N4O4S/c1-20-4-7-23(16-32-20)30(36)34-27-19-40-18-26(27)31(37)33-25-8-5-21(6-9-25)10-12-35-13-11-22-14-28(38-2)29(39-3)15-24(22)17-35/h4-9,14-16,18-19H,10-13,17H2,1-3H3,(H,33,37)(H,34,36)
InChIKeyDNTIKHKQBTVFCS-UHFFFAOYSA-N
MW556.69 g/mol
LogP5.57
Rot. Bonds9

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

N-[4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide (PubChem CID 22004496) has the molecular formula C31H32N4O4S and a molecular weight of 556.69 g/mol. Its IUPAC name is N-[4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide
PubChem CID22004496
Molecular FormulaC31H32N4O4S
Molecular Weight556.69 g/mol
Exact Mass556.21
IUPAC NameN-[4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cscc3NC(=O)c3ccc(C)nc3)cc1)CC2
InChIInChI=1S/C31H32N4O4S/c1-20-4-7-23(16-32-20)30(36)34-27-19-40-18-26(27)31(37)33-25-8-5-21(6-9-25)10-12-35-13-11-22-14-28(38-2)29(39-3)15-24(22)17-35/h4-9,14-16,18-19H,10-13,17H2,1-3H3,(H,33,37)(H,34,36)
InChIKeyDNTIKHKQBTVFCS-UHFFFAOYSA-N
XLogP5.57
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.69
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide (CID 22004496) is N-[4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide is COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cscc3NC(=O)c3ccc(C)nc3)cc1)CC2.
What is the InChIKey of N-[4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide?
The InChIKey is DNTIKHKQBTVFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4S/c1-20-4-7-23(16-32-20)30(36)34-27-19-40-18-26(27)31(37)33-25-8-5-21(6-9-25)10-12-35-13-11-22-14-28(38-2)29(39-3)15-24(22)17-35/h4-9,14-16,18-19H,10-13,17H2,1-3H3,(H,33,37)(H,34,36).
What are the key properties of N-[4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide?
N-[4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 556.69 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 22004496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).