N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide

C37H37N5O3 — CID 164617333

IUPACN-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc1)CC2
InChIInChI=1S/C37H37N5O3/c1-25-9-12-29(21-33(25)41-37-38-18-15-32(40-37)27-7-5-4-6-8-27)36(43)39-31-13-10-26(11-14-31)16-19-42-20-17-28-22-34(44-2)35(45-3)23-30(28)24-42/h4-15,18,21-23H,16-17,19-20,24H2,1-3H3,(H,39,43)(H,38,40,41)
InChIKeyVRTFKLRXTIGBHN-UHFFFAOYSA-N
MW599.74 g/mol
LogP7.07
Rot. Bonds10

About N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide

N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide (PubChem CID 164617333) has the molecular formula C37H37N5O3 and a molecular weight of 599.74 g/mol. Its IUPAC name is N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide
PubChem CID164617333
Molecular FormulaC37H37N5O3
Molecular Weight599.74 g/mol
Exact Mass599.29
IUPAC NameN-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc1)CC2
InChIInChI=1S/C37H37N5O3/c1-25-9-12-29(21-33(25)41-37-38-18-15-32(40-37)27-7-5-4-6-8-27)36(43)39-31-13-10-26(11-14-31)16-19-42-20-17-28-22-34(44-2)35(45-3)23-30(28)24-42/h4-15,18,21-23H,16-17,19-20,24H2,1-3H3,(H,39,43)(H,38,40,41)
InChIKeyVRTFKLRXTIGBHN-UHFFFAOYSA-N
XLogP7.07
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.74
LogP ≤ 57.07
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]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide (CID 164617333) is N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide is COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc1)CC2.
What is the InChIKey of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide?
The InChIKey is VRTFKLRXTIGBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N5O3/c1-25-9-12-29(21-33(25)41-37-38-18-15-32(40-37)27-7-5-4-6-8-27)36(43)39-31-13-10-26(11-14-31)16-19-42-20-17-28-22-34(44-2)35(45-3)23-30(28)24-42/h4-15,18,21-23H,16-17,19-20,24H2,1-3H3,(H,39,43)(H,38,40,41).
What are the key properties of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide?
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide has a molecular weight of 599.74 g/mol, XLogP of 7.07, 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]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 164617333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).