N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide

C30H32N4O3 — CID 53102444

IUPACN-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide
SMILESCCOc1ccc(CNC(=O)c2ccc3ccnc(N4CCN(c5ccccc5)CC4)c3c2)cc1OC
InChIInChI=1S/C30H32N4O3/c1-3-37-27-12-9-22(19-28(27)36-2)21-32-30(35)24-11-10-23-13-14-31-29(26(23)20-24)34-17-15-33(16-18-34)25-7-5-4-6-8-25/h4-14,19-20H,3,15-18,21H2,1-2H3,(H,32,35)
InChIKeyHLMOZSWVWPYDBJ-UHFFFAOYSA-N
MW496.61 g/mol
LogP4.90
Rot. Bonds8

About N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide

N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide (PubChem CID 53102444) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide
PubChem CID53102444
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC NameN-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide
SMILESCCOc1ccc(CNC(=O)c2ccc3ccnc(N4CCN(c5ccccc5)CC4)c3c2)cc1OC
InChIInChI=1S/C30H32N4O3/c1-3-37-27-12-9-22(19-28(27)36-2)21-32-30(35)24-11-10-23-13-14-31-29(26(23)20-24)34-17-15-33(16-18-34)25-7-5-4-6-8-25/h4-14,19-20H,3,15-18,21H2,1-2H3,(H,32,35)
InChIKeyHLMOZSWVWPYDBJ-UHFFFAOYSA-N
XLogP4.90
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide
CID 53102427
N-(3,4-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide
CID 53010007
N-[(3R)-3-(azepan-1-yl)butyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide
CID 95082723
N-benzyl-1-[4-(2-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide
CID 53102372
4-ethoxy-3-methoxy-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55735122
3,4-diethoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 41261631
4-ethoxy-3-methoxy-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide
CID 86915402
1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(furan-2-ylmethyl)isoquinoline-7-carboxamide
CID 53102297
N-[(4-methylphenyl)methyl]-2-(4-phenylpiperazin-1-yl)pyridine-4-carboxamide
CID 109169913
1-[(4-chlorophenyl)methyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]indazole-6-carboxamide
CID 53084622
(4-methylpiperidin-1-yl)-[1-(4-phenylpiperazin-1-yl)isoquinolin-7-yl]methanone
CID 53035343
4-(difluoromethoxy)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-ethoxybenzamide
CID 9261772

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide?
The IUPAC name of N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide (CID 53102444) is N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide.
What is the SMILES notation for N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide?
The canonical SMILES for N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide is CCOc1ccc(CNC(=O)c2ccc3ccnc(N4CCN(c5ccccc5)CC4)c3c2)cc1OC.
What is the InChIKey of N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide?
The InChIKey is HLMOZSWVWPYDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-3-37-27-12-9-22(19-28(27)36-2)21-32-30(35)24-11-10-23-13-14-31-29(26(23)20-24)34-17-15-33(16-18-34)25-7-5-4-6-8-25/h4-14,19-20H,3,15-18,21H2,1-2H3,(H,32,35).
What are the key properties of N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide?
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide has a molecular weight of 496.61 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide is sourced from PubChem (CID 53102444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).