1-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-4-carboxamide

C28H35N5O3 — CID 126476783

IUPAC1-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-4-carboxamide
SMILESCOc1ccccc1N1CCN(c2ncc(C(=O)NCCCN3CCOCC3)c3ccccc23)CC1
InChIInChI=1S/C28H35N5O3/c1-35-26-10-5-4-9-25(26)32-13-15-33(16-14-32)27-23-8-3-2-7-22(23)24(21-30-27)28(34)29-11-6-12-31-17-19-36-20-18-31/h2-5,7-10,21H,6,11-20H2,1H3,(H,29,34)
InChIKeyYSTWUTXAKVLHIB-UHFFFAOYSA-N
MW489.62 g/mol
LogP3.02
Rot. Bonds8

About 1-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-4-carboxamide

1-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-4-carboxamide (PubChem CID 126476783) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is 1-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-4-carboxamide
PubChem CID126476783
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC Name1-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-4-carboxamide
SMILESCOc1ccccc1N1CCN(c2ncc(C(=O)NCCCN3CCOCC3)c3ccccc23)CC1
InChIInChI=1S/C28H35N5O3/c1-35-26-10-5-4-9-25(26)32-13-15-33(16-14-32)27-23-8-3-2-7-22(23)24(21-30-27)28(34)29-11-6-12-31-17-19-36-20-18-31/h2-5,7-10,21H,6,11-20H2,1H3,(H,29,34)
InChIKeyYSTWUTXAKVLHIB-UHFFFAOYSA-N
XLogP3.02
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-benzamido-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 42752910
5-(benzylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 3442546
N-(3-methoxypropyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
CID 122174450
2-iodo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
CID 11027407
2-(2-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide
CID 2965752
3-methoxy-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide
CID 17462757
2,5-dichloro-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]benzamide
CID 42273217
N-(2,5-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline-4-carboxamide
CID 15991885
N-(3-fluoro-4-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline-4-carboxamide
CID 122174425
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]naphthalene-1-carboxamide
CID 4003160
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinolin-4-yl]methanone
CID 22330805
2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxoacetamide
CID 108517573

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-4-carboxamide?
The IUPAC name of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-4-carboxamide (CID 126476783) is 1-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-4-carboxamide.
What is the SMILES notation for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-4-carboxamide?
The canonical SMILES for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-4-carboxamide is COc1ccccc1N1CCN(c2ncc(C(=O)NCCCN3CCOCC3)c3ccccc23)CC1.
What is the InChIKey of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-4-carboxamide?
The InChIKey is YSTWUTXAKVLHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-35-26-10-5-4-9-25(26)32-13-15-33(16-14-32)27-23-8-3-2-7-22(23)24(21-30-27)28(34)29-11-6-12-31-17-19-36-20-18-31/h2-5,7-10,21H,6,11-20H2,1H3,(H,29,34).
What are the key properties of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-4-carboxamide?
1-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-4-carboxamide has a molecular weight of 489.62 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 126476783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).