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

C31H33N5O3 — CID 132574625

IUPACN-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccnc3NCc3ccncc3)cc1)CC2
InChIInChI=1S/C31H33N5O3/c1-38-28-18-24-12-17-36(21-25(24)19-29(28)39-2)16-11-22-5-7-26(8-6-22)35-31(37)27-4-3-13-33-30(27)34-20-23-9-14-32-15-10-23/h3-10,13-15,18-19H,11-12,16-17,20-21H2,1-2H3,(H,33,34)(H,35,37)
InChIKeyIIXHUWSCQWCPGQ-UHFFFAOYSA-N
MW523.64 g/mol
LogP4.96
Rot. Bonds10

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

N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide (PubChem CID 132574625) has the molecular formula C31H33N5O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
PubChem CID132574625
Molecular FormulaC31H33N5O3
Molecular Weight523.64 g/mol
Exact Mass523.26
IUPAC NameN-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccnc3NCc3ccncc3)cc1)CC2
InChIInChI=1S/C31H33N5O3/c1-38-28-18-24-12-17-36(21-25(24)19-29(28)39-2)16-11-22-5-7-26(8-6-22)35-31(37)27-4-3-13-33-30(27)34-20-23-9-14-32-15-10-23/h3-10,13-15,18-19H,11-12,16-17,20-21H2,1-2H3,(H,33,34)(H,35,37)
InChIKeyIIXHUWSCQWCPGQ-UHFFFAOYSA-N
XLogP4.96
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide?
The IUPAC name of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide (CID 132574625) is N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide is COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccnc3NCc3ccncc3)cc1)CC2.
What is the InChIKey of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide?
The InChIKey is IIXHUWSCQWCPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3/c1-38-28-18-24-12-17-36(21-25(24)19-29(28)39-2)16-11-22-5-7-26(8-6-22)35-31(37)27-4-3-13-33-30(27)34-20-23-9-14-32-15-10-23/h3-10,13-15,18-19H,11-12,16-17,20-21H2,1-2H3,(H,33,34)(H,35,37).
What are the key properties of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide?
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide has a molecular weight of 523.64 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 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]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide is sourced from PubChem (CID 132574625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).