N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(3-hydroxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide

C37H37N5O4 — CID 164624872

IUPACN-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(3-hydroxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccc(O)c5)n4)c3)cc1)CC2
InChIInChI=1S/C37H37N5O4/c1-24-7-10-28(20-33(24)41-37-38-16-13-32(40-37)27-5-4-6-31(43)19-27)36(44)39-30-11-8-25(9-12-30)14-17-42-18-15-26-21-34(45-2)35(46-3)22-29(26)23-42/h4-13,16,19-22,43H,14-15,17-18,23H2,1-3H3,(H,39,44)(H,38,40,41)
InChIKeyZVDGJXQHBHXCRR-UHFFFAOYSA-N
MW615.73 g/mol
LogP6.77
Rot. Bonds10

About N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(3-hydroxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide

N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(3-hydroxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide (PubChem CID 164624872) has the molecular formula C37H37N5O4 and a molecular weight of 615.73 g/mol. Its IUPAC name is N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(3-hydroxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(3-hydroxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide
PubChem CID164624872
Molecular FormulaC37H37N5O4
Molecular Weight615.73 g/mol
Exact Mass615.28
IUPAC NameN-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(3-hydroxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccc(O)c5)n4)c3)cc1)CC2
InChIInChI=1S/C37H37N5O4/c1-24-7-10-28(20-33(24)41-37-38-16-13-32(40-37)27-5-4-6-31(43)19-27)36(44)39-30-11-8-25(9-12-30)14-17-42-18-15-26-21-34(45-2)35(46-3)22-29(26)23-42/h4-13,16,19-22,43H,14-15,17-18,23H2,1-3H3,(H,39,44)(H,38,40,41)
InChIKeyZVDGJXQHBHXCRR-UHFFFAOYSA-N
XLogP6.77
TPSA108.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.73
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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]-3-[[4-(3-hydroxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide?
The IUPAC name of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(3-hydroxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide (CID 164624872) is N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(3-hydroxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide.
What is the SMILES notation for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(3-hydroxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide?
The canonical SMILES for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(3-hydroxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide is COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccc(O)c5)n4)c3)cc1)CC2.
What is the InChIKey of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(3-hydroxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide?
The InChIKey is ZVDGJXQHBHXCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N5O4/c1-24-7-10-28(20-33(24)41-37-38-16-13-32(40-37)27-5-4-6-31(43)19-27)36(44)39-30-11-8-25(9-12-30)14-17-42-18-15-26-21-34(45-2)35(46-3)22-29(26)23-42/h4-13,16,19-22,43H,14-15,17-18,23H2,1-3H3,(H,39,44)(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]-3-[[4-(3-hydroxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide?
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(3-hydroxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide has a molecular weight of 615.73 g/mol, XLogP of 6.77, 10 rotatable bonds, 3 hydrogen bond donors, and 8 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]-3-[[4-(3-hydroxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide is sourced from PubChem (CID 164624872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).