N-[[3-[4-[2-ethoxy-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]phenyl]methyl]-6-hydroxy-N-methylnaphthalene-2-carboxamide

C35H39N3O4 — CID 10460565

IUPACN-[[3-[4-[2-ethoxy-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]phenyl]methyl]-6-hydroxy-N-methylnaphthalene-2-carboxamide
SMILESCCOC(Cc1ccc(-c2cccc(CN(C)C(=O)c3ccc4cc(O)ccc4c3)c2)cc1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C35H39N3O4/c1-4-42-33(35(41)38-18-16-36(2)17-19-38)21-25-8-10-27(11-9-25)28-7-5-6-26(20-28)24-37(3)34(40)31-13-12-30-23-32(39)15-14-29(30)22-31/h5-15,20,22-23,33,39H,4,16-19,21,24H2,1-3H3
InChIKeyRIUMSOWRNASIKC-UHFFFAOYSA-N
MW565.71 g/mol
LogP5.21
Rot. Bonds9

About N-[[3-[4-[2-ethoxy-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]phenyl]methyl]-6-hydroxy-N-methylnaphthalene-2-carboxamide

N-[[3-[4-[2-ethoxy-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]phenyl]methyl]-6-hydroxy-N-methylnaphthalene-2-carboxamide (PubChem CID 10460565) has the molecular formula C35H39N3O4 and a molecular weight of 565.71 g/mol. Its IUPAC name is N-[[3-[4-[2-ethoxy-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]phenyl]methyl]-6-hydroxy-N-methylnaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[4-[2-ethoxy-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]phenyl]methyl]-6-hydroxy-N-methylnaphthalene-2-carboxamide
PubChem CID10460565
Molecular FormulaC35H39N3O4
Molecular Weight565.71 g/mol
Exact Mass565.29
IUPAC NameN-[[3-[4-[2-ethoxy-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]phenyl]methyl]-6-hydroxy-N-methylnaphthalene-2-carboxamide
SMILESCCOC(Cc1ccc(-c2cccc(CN(C)C(=O)c3ccc4cc(O)ccc4c3)c2)cc1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C35H39N3O4/c1-4-42-33(35(41)38-18-16-36(2)17-19-38)21-25-8-10-27(11-9-25)28-7-5-6-26(20-28)24-37(3)34(40)31-13-12-30-23-32(39)15-14-29(30)22-31/h5-15,20,22-23,33,39H,4,16-19,21,24H2,1-3H3
InChIKeyRIUMSOWRNASIKC-UHFFFAOYSA-N
XLogP5.21
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-[4-(2-ethoxy-3-morpholin-4-yl-3-oxopropyl)phenyl]phenyl]methyl]-N-methylquinoxaline-6-carboxamide
CID 10370003
N-[[3-[4-[3-[benzyl(methyl)amino]-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl]-6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide
CID 10009709
3-[4-[3-[[(6-hydroxynaphthalene-2-carbonyl)-methylamino]methyl]phenyl]anilino]benzoic acid
CID 10051782
(2S)-2-ethoxy-3-[2-[3-[[methyl-(4-phenylbenzoyl)amino]methyl]phenyl]phenyl]propanoic acid
CID 91035288
[3-[4-[3-(2-butanoylhydrazinyl)-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl-methylcarbamic acid
CID 91406190
2-[[(2S)-3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoic acid
CID 10324899
N-benzyl-N-methyl-4-(4-methylpiperazine-1-carbonyl)benzamide
CID 109046086
(2S)-2-ethoxy-3-[4-[3-[[[6-(2-methoxyethoxymethoxy)naphthalene-2-carbonyl]-methylamino]methyl]phenyl]phenyl]-2-methylpropanoic acid
CID 150306586
N-[[3-[4-[2-ethoxy-2-(5-propyl-1,3,4-oxadiazol-2-yl)ethyl]phenyl]phenyl]methyl]-N-methyl-4-phenoxybenzamide
CID 10460765
N-benzyl-3-(5-formyl-6-hydroxynaphthalen-2-yl)-N-methylbenzamide;N-benzyl-4-(5-formyl-6-hydroxynaphthalen-2-yl)-N-methylbenzamide;3-(5-formyl-6-hydroxynaphthalen-2-yl)-N-propan-2-ylbenzamide;2-hydroxy-6-[3-(4-methylpiperazine-1-carbonyl)phenyl]naphthalene-1-carbaldehyde;2-hydroxy-6-[4-(morpholine-4-carbonyl)phenyl]naphthalene-1-carbaldehyde;2-hydroxy-6-[6-(morpholine-4-carbonyl)-2-pyridinyl]naphthalene-1-carbaldehyde;2-hydroxy-6-[3-(piperidine-1-carbonyl)phenyl]naphthalene-1-carbaldehyde
CID 158908508
ethyl 2-[[3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoate
CID 73087939
N-[(3-fluorophenyl)methyl]-N-methylnaphthalene-2-carboxamide
CID 26292158

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[2-ethoxy-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]phenyl]methyl]-6-hydroxy-N-methylnaphthalene-2-carboxamide?
The IUPAC name of N-[[3-[4-[2-ethoxy-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]phenyl]methyl]-6-hydroxy-N-methylnaphthalene-2-carboxamide (CID 10460565) is N-[[3-[4-[2-ethoxy-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]phenyl]methyl]-6-hydroxy-N-methylnaphthalene-2-carboxamide.
What is the SMILES notation for N-[[3-[4-[2-ethoxy-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]phenyl]methyl]-6-hydroxy-N-methylnaphthalene-2-carboxamide?
The canonical SMILES for N-[[3-[4-[2-ethoxy-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]phenyl]methyl]-6-hydroxy-N-methylnaphthalene-2-carboxamide is CCOC(Cc1ccc(-c2cccc(CN(C)C(=O)c3ccc4cc(O)ccc4c3)c2)cc1)C(=O)N1CCN(C)CC1.
What is the InChIKey of N-[[3-[4-[2-ethoxy-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]phenyl]methyl]-6-hydroxy-N-methylnaphthalene-2-carboxamide?
The InChIKey is RIUMSOWRNASIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O4/c1-4-42-33(35(41)38-18-16-36(2)17-19-38)21-25-8-10-27(11-9-25)28-7-5-6-26(20-28)24-37(3)34(40)31-13-12-30-23-32(39)15-14-29(30)22-31/h5-15,20,22-23,33,39H,4,16-19,21,24H2,1-3H3.
What are the key properties of N-[[3-[4-[2-ethoxy-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]phenyl]methyl]-6-hydroxy-N-methylnaphthalene-2-carboxamide?
N-[[3-[4-[2-ethoxy-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]phenyl]methyl]-6-hydroxy-N-methylnaphthalene-2-carboxamide has a molecular weight of 565.71 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[2-ethoxy-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]phenyl]methyl]-6-hydroxy-N-methylnaphthalene-2-carboxamide is sourced from PubChem (CID 10460565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).