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

C33H34N4O4 — CID 22004526

IUPACN-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-6-methylpyridine-3-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccc(C)nc3)cc1)CC2
InChIInChI=1S/C33H34N4O4/c1-22-8-11-25(20-34-22)32(38)36-29-7-5-4-6-28(29)33(39)35-27-12-9-23(10-13-27)14-16-37-17-15-24-18-30(40-2)31(41-3)19-26(24)21-37/h4-13,18-20H,14-17,21H2,1-3H3,(H,35,39)(H,36,38)
InChIKeyHKFOOHUJNPTUOS-UHFFFAOYSA-N
MW550.66 g/mol
LogP5.51
Rot. Bonds9

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

N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-6-methylpyridine-3-carboxamide (PubChem CID 22004526) has the molecular formula C33H34N4O4 and a molecular weight of 550.66 g/mol. Its IUPAC name is N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-6-methylpyridine-3-carboxamide
PubChem CID22004526
Molecular FormulaC33H34N4O4
Molecular Weight550.66 g/mol
Exact Mass550.26
IUPAC NameN-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-6-methylpyridine-3-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccc(C)nc3)cc1)CC2
InChIInChI=1S/C33H34N4O4/c1-22-8-11-25(20-34-22)32(38)36-29-7-5-4-6-28(29)33(39)35-27-12-9-23(10-13-27)14-16-37-17-15-24-18-30(40-2)31(41-3)19-26(24)21-37/h4-13,18-20H,14-17,21H2,1-3H3,(H,35,39)(H,36,38)
InChIKeyHKFOOHUJNPTUOS-UHFFFAOYSA-N
XLogP5.51
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-6-methylpyridine-3-carboxamide (CID 22004526) is N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-6-methylpyridine-3-carboxamide is COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccc(C)nc3)cc1)CC2.
What is the InChIKey of N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-6-methylpyridine-3-carboxamide?
The InChIKey is HKFOOHUJNPTUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O4/c1-22-8-11-25(20-34-22)32(38)36-29-7-5-4-6-28(29)33(39)35-27-12-9-23(10-13-27)14-16-37-17-15-24-18-30(40-2)31(41-3)19-26(24)21-37/h4-13,18-20H,14-17,21H2,1-3H3,(H,35,39)(H,36,38).
What are the key properties of N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-6-methylpyridine-3-carboxamide?
N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-6-methylpyridine-3-carboxamide has a molecular weight of 550.66 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 22004526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).