N-[1-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-oxoethoxy]phenyl]ethyl]-4-pyridin-4-ylbenzamide

C32H32N4O3 — CID 134474996

IUPACN-[1-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-oxoethoxy]phenyl]ethyl]-4-pyridin-4-ylbenzamide
SMILESCC(NC(=O)c1ccc(-c2ccncc2)cc1)c1cccc(OCC(=O)Nc2ccc3c(c2)CN(C)CC3)c1
InChIInChI=1S/C32H32N4O3/c1-22(34-32(38)26-8-6-23(7-9-26)25-12-15-33-16-13-25)27-4-3-5-30(19-27)39-21-31(37)35-29-11-10-24-14-17-36(2)20-28(24)18-29/h3-13,15-16,18-19,22H,14,17,20-21H2,1-2H3,(H,34,38)(H,35,37)
InChIKeyKAMNBOLPNOGCJQ-UHFFFAOYSA-N
MW520.63 g/mol
LogP5.24
Rot. Bonds8

About N-[1-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-oxoethoxy]phenyl]ethyl]-4-pyridin-4-ylbenzamide

N-[1-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-oxoethoxy]phenyl]ethyl]-4-pyridin-4-ylbenzamide (PubChem CID 134474996) has the molecular formula C32H32N4O3 and a molecular weight of 520.63 g/mol. Its IUPAC name is N-[1-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-oxoethoxy]phenyl]ethyl]-4-pyridin-4-ylbenzamide.

Molecular Properties

Compound NameN-[1-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-oxoethoxy]phenyl]ethyl]-4-pyridin-4-ylbenzamide
PubChem CID134474996
Molecular FormulaC32H32N4O3
Molecular Weight520.63 g/mol
Exact Mass520.25
IUPAC NameN-[1-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-oxoethoxy]phenyl]ethyl]-4-pyridin-4-ylbenzamide
SMILESCC(NC(=O)c1ccc(-c2ccncc2)cc1)c1cccc(OCC(=O)Nc2ccc3c(c2)CN(C)CC3)c1
InChIInChI=1S/C32H32N4O3/c1-22(34-32(38)26-8-6-23(7-9-26)25-12-15-33-16-13-25)27-4-3-5-30(19-27)39-21-31(37)35-29-11-10-24-14-17-36(2)20-28(24)18-29/h3-13,15-16,18-19,22H,14,17,20-21H2,1-2H3,(H,34,38)(H,35,37)
InChIKeyKAMNBOLPNOGCJQ-UHFFFAOYSA-N
XLogP5.24
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-oxoethoxy]phenyl]ethyl]-4-pyridin-4-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-oxoethoxy]phenyl]ethyl]-4-pyridin-4-ylbenzamide?
The IUPAC name of N-[1-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-oxoethoxy]phenyl]ethyl]-4-pyridin-4-ylbenzamide (CID 134474996) is N-[1-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-oxoethoxy]phenyl]ethyl]-4-pyridin-4-ylbenzamide.
What is the SMILES notation for N-[1-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-oxoethoxy]phenyl]ethyl]-4-pyridin-4-ylbenzamide?
The canonical SMILES for N-[1-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-oxoethoxy]phenyl]ethyl]-4-pyridin-4-ylbenzamide is CC(NC(=O)c1ccc(-c2ccncc2)cc1)c1cccc(OCC(=O)Nc2ccc3c(c2)CN(C)CC3)c1.
What is the InChIKey of N-[1-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-oxoethoxy]phenyl]ethyl]-4-pyridin-4-ylbenzamide?
The InChIKey is KAMNBOLPNOGCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O3/c1-22(34-32(38)26-8-6-23(7-9-26)25-12-15-33-16-13-25)27-4-3-5-30(19-27)39-21-31(37)35-29-11-10-24-14-17-36(2)20-28(24)18-29/h3-13,15-16,18-19,22H,14,17,20-21H2,1-2H3,(H,34,38)(H,35,37).
What are the key properties of N-[1-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-oxoethoxy]phenyl]ethyl]-4-pyridin-4-ylbenzamide?
N-[1-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-oxoethoxy]phenyl]ethyl]-4-pyridin-4-ylbenzamide has a molecular weight of 520.63 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-oxoethoxy]phenyl]ethyl]-4-pyridin-4-ylbenzamide is sourced from PubChem (CID 134474996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).