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

C32H32N4O4 — CID 22004563

IUPACN-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3cccnc3)cc1)CC2
InChIInChI=1S/C32H32N4O4/c1-39-29-18-23-14-17-36(21-25(23)19-30(29)40-2)16-13-22-9-11-26(12-10-22)34-32(38)27-7-3-4-8-28(27)35-31(37)24-6-5-15-33-20-24/h3-12,15,18-20H,13-14,16-17,21H2,1-2H3,(H,34,38)(H,35,37)
InChIKeyPPJLCZGIFHSLJC-UHFFFAOYSA-N
MW536.63 g/mol
LogP5.20
Rot. Bonds9

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

N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]pyridine-3-carboxamide (PubChem CID 22004563) has the molecular formula C32H32N4O4 and a molecular weight of 536.63 g/mol. Its IUPAC name is N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
PubChem CID22004563
Molecular FormulaC32H32N4O4
Molecular Weight536.63 g/mol
Exact Mass536.24
IUPAC NameN-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3cccnc3)cc1)CC2
InChIInChI=1S/C32H32N4O4/c1-39-29-18-23-14-17-36(21-25(23)19-30(29)40-2)16-13-22-9-11-26(12-10-22)34-32(38)27-7-3-4-8-28(27)35-31(37)24-6-5-15-33-20-24/h3-12,15,18-20H,13-14,16-17,21H2,1-2H3,(H,34,38)(H,35,37)
InChIKeyPPJLCZGIFHSLJC-UHFFFAOYSA-N
XLogP5.20
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.63
LogP ≤ 55.20
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]pyridine-3-carboxamide?
The IUPAC name of N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]pyridine-3-carboxamide (CID 22004563) is N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]pyridine-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]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]pyridine-3-carboxamide is COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3cccnc3)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]pyridine-3-carboxamide?
The InChIKey is PPJLCZGIFHSLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O4/c1-39-29-18-23-14-17-36(21-25(23)19-30(29)40-2)16-13-22-9-11-26(12-10-22)34-32(38)27-7-3-4-8-28(27)35-31(37)24-6-5-15-33-20-24/h3-12,15,18-20H,13-14,16-17,21H2,1-2H3,(H,34,38)(H,35,37).
What are the key properties of N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]pyridine-3-carboxamide?
N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]pyridine-3-carboxamide has a molecular weight of 536.63 g/mol, XLogP of 5.20, 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]pyridine-3-carboxamide is sourced from PubChem (CID 22004563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).