N-(3,4-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide

C29H30N4O4 — CID 53010007

IUPACN-(3,4-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide
SMILESCOc1ccc(N2CCN(c3nccc4ccc(C(=O)Nc5ccc(OC)c(OC)c5)cc34)CC2)cc1
InChIInChI=1S/C29H30N4O4/c1-35-24-9-7-23(8-10-24)32-14-16-33(17-15-32)28-25-18-21(5-4-20(25)12-13-30-28)29(34)31-22-6-11-26(36-2)27(19-22)37-3/h4-13,18-19H,14-17H2,1-3H3,(H,31,34)
InChIKeyLDRNTJACLULVSP-UHFFFAOYSA-N
MW498.58 g/mol
LogP4.84
Rot. Bonds7

About N-(3,4-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide

N-(3,4-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide (PubChem CID 53010007) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide
PubChem CID53010007
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC NameN-(3,4-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide
SMILESCOc1ccc(N2CCN(c3nccc4ccc(C(=O)Nc5ccc(OC)c(OC)c5)cc34)CC2)cc1
InChIInChI=1S/C29H30N4O4/c1-35-24-9-7-23(8-10-24)32-14-16-33(17-15-32)28-25-18-21(5-4-20(25)12-13-30-28)29(34)31-22-6-11-26(36-2)27(19-22)37-3/h4-13,18-19H,14-17H2,1-3H3,(H,31,34)
InChIKeyLDRNTJACLULVSP-UHFFFAOYSA-N
XLogP4.84
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(3-fluoro-4-methylphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide
CID 53102270
azepan-1-yl-[1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinolin-7-yl]methanone
CID 53102246
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide
CID 53102444
3,4-dimethoxy-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]benzamide
CID 110288135
N-(3,4-dimethoxyphenyl)-2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 50843614
N-[(3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide
CID 53102427
3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]-N-(4-morpholin-4-ylphenyl)benzamide
CID 16552244
3,4-dimethoxy-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 2238784
4-(2-amino-2-oxoethoxy)-3-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 17481283
N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-3,4-dimethoxybenzamide
CID 17358556
4-methoxy-N-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
CID 112983942
N-(3,4-dimethoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1363715

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide (CID 53010007) is N-(3,4-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide is COc1ccc(N2CCN(c3nccc4ccc(C(=O)Nc5ccc(OC)c(OC)c5)cc34)CC2)cc1.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide?
The InChIKey is LDRNTJACLULVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-35-24-9-7-23(8-10-24)32-14-16-33(17-15-32)28-25-18-21(5-4-20(25)12-13-30-28)29(34)31-22-6-11-26(36-2)27(19-22)37-3/h4-13,18-19H,14-17H2,1-3H3,(H,31,34).
What are the key properties of N-(3,4-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide?
N-(3,4-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide has a molecular weight of 498.58 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide is sourced from PubChem (CID 53010007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).