7-(4-methylphenyl)-N-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide

C33H33N5O — CID 18472546

IUPAC7-(4-methylphenyl)-N-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide
SMILESCc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN4CCN(c5ncccn5)CC4)cc2)CC3)cc1
InChIInChI=1S/C33H33N5O/c1-24-3-7-26(8-4-24)28-11-9-27-10-12-29(22-30(27)21-28)32(39)36-31-13-5-25(6-14-31)23-37-17-19-38(20-18-37)33-34-15-2-16-35-33/h2-9,11,13-16,21-22H,10,12,17-20,23H2,1H3,(H,36,39)
InChIKeyNZVCSAIMFIZKHU-UHFFFAOYSA-N
MW515.66 g/mol
LogP5.74
Rot. Bonds6

About 7-(4-methylphenyl)-N-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide

7-(4-methylphenyl)-N-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide (PubChem CID 18472546) has the molecular formula C33H33N5O and a molecular weight of 515.66 g/mol. Its IUPAC name is 7-(4-methylphenyl)-N-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide.

Molecular Properties

Compound Name7-(4-methylphenyl)-N-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide
PubChem CID18472546
Molecular FormulaC33H33N5O
Molecular Weight515.66 g/mol
Exact Mass515.27
IUPAC Name7-(4-methylphenyl)-N-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide
SMILESCc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN4CCN(c5ncccn5)CC4)cc2)CC3)cc1
InChIInChI=1S/C33H33N5O/c1-24-3-7-26(8-4-24)28-11-9-27-10-12-29(22-30(27)21-28)32(39)36-31-13-5-25(6-14-31)23-37-17-19-38(20-18-37)33-34-15-2-16-35-33/h2-9,11,13-16,21-22H,10,12,17-20,23H2,1H3,(H,36,39)
InChIKeyNZVCSAIMFIZKHU-UHFFFAOYSA-N
XLogP5.74
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.66
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(morpholin-4-ylmethyl)phenyl]-7-phenyl-3,4-dihydronaphthalene-2-carboxamide
CID 10788468
N-[4-[(2-ethylazocan-1-yl)methyl]phenyl]-7-(4-methylphenyl)-3,4-dihydronaphthalene-2-carboxamide
CID 141010175
7-phenyl-N-[3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide
CID 18472597
2-(4-benzylpiperazin-1-yl)-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109309427
N-[4-[(1-methylazepan-1-ium-1-yl)methyl]phenyl]-7-phenyl-3,4-dihydronaphthalene-2-carboxamide iodide
CID 10650855
7-phenyl-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide
CID 18472667
N-[4-(3-hydroxy-1-piperazin-1-ylpropyl)phenyl]-7-(4-methylphenyl)-3,4-dihydronaphthalene-2-carboxamide
CID 18472191
4-methyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]benzamide
CID 112984675
(5E)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3-(4-methylphenyl)-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxamide
CID 142820571
4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide
CID 42850972
2-methyl-N-(4-methylphenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109373247
3-methyl-N-[6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 46157259

Frequently Asked Questions

What is the IUPAC name of 7-(4-methylphenyl)-N-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide?
The IUPAC name of 7-(4-methylphenyl)-N-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide (CID 18472546) is 7-(4-methylphenyl)-N-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide.
What is the SMILES notation for 7-(4-methylphenyl)-N-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide?
The canonical SMILES for 7-(4-methylphenyl)-N-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide is Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN4CCN(c5ncccn5)CC4)cc2)CC3)cc1.
What is the InChIKey of 7-(4-methylphenyl)-N-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide?
The InChIKey is NZVCSAIMFIZKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O/c1-24-3-7-26(8-4-24)28-11-9-27-10-12-29(22-30(27)21-28)32(39)36-31-13-5-25(6-14-31)23-37-17-19-38(20-18-37)33-34-15-2-16-35-33/h2-9,11,13-16,21-22H,10,12,17-20,23H2,1H3,(H,36,39).
What are the key properties of 7-(4-methylphenyl)-N-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide?
7-(4-methylphenyl)-N-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide has a molecular weight of 515.66 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)-N-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide is sourced from PubChem (CID 18472546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).