azepan-1-yl-[1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinolin-7-yl]methanone

C27H32N4O2 — CID 53102246

IUPACazepan-1-yl-[1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinolin-7-yl]methanone
SMILESCOc1ccc(N2CCN(c3nccc4ccc(C(=O)N5CCCCCC5)cc34)CC2)cc1
InChIInChI=1S/C27H32N4O2/c1-33-24-10-8-23(9-11-24)29-16-18-30(19-17-29)26-25-20-22(7-6-21(25)12-13-28-26)27(32)31-14-4-2-3-5-15-31/h6-13,20H,2-5,14-19H2,1H3
InChIKeyWDUKCDRYMGZFFC-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.59
Rot. Bonds4

About azepan-1-yl-[1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinolin-7-yl]methanone

azepan-1-yl-[1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinolin-7-yl]methanone (PubChem CID 53102246) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is azepan-1-yl-[1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinolin-7-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinolin-7-yl]methanone
PubChem CID53102246
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Nameazepan-1-yl-[1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinolin-7-yl]methanone
SMILESCOc1ccc(N2CCN(c3nccc4ccc(C(=O)N5CCCCCC5)cc34)CC2)cc1
InChIInChI=1S/C27H32N4O2/c1-33-24-10-8-23(9-11-24)29-16-18-30(19-17-29)26-25-20-22(7-6-21(25)12-13-28-26)27(32)31-14-4-2-3-5-15-31/h6-13,20H,2-5,14-19H2,1H3
InChIKeyWDUKCDRYMGZFFC-UHFFFAOYSA-N
XLogP4.59
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinolin-7-yl]-morpholin-4-ylmethanone
CID 53010018
[1-(4-phenylpiperazin-1-yl)isoquinolin-7-yl]-piperidin-1-ylmethanone
CID 53010054
(4-methylpiperidin-1-yl)-[1-(4-phenylpiperazin-1-yl)isoquinolin-7-yl]methanone
CID 53035343
[1-[4-(4-chlorophenyl)piperazin-1-yl]isoquinolin-7-yl]-(4-propylpiperazin-1-yl)methanone
CID 53102305
N-(3,4-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide
CID 53010007
[4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109203696
[4-(4-methoxyphenyl)piperazin-1-yl]-[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]methanone
CID 50847863
N-(3-fluoro-4-methylphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide
CID 53102270
[3-amino-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 100634630
1-pyrrolidin-1-ylisoquinoline-7-carboxylic acid
CID 82571132
[2-(azepan-1-yl)pyrimidin-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 109264955
[4-(4-methoxyphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 1244092

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinolin-7-yl]methanone?
The IUPAC name of azepan-1-yl-[1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinolin-7-yl]methanone (CID 53102246) is azepan-1-yl-[1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinolin-7-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinolin-7-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinolin-7-yl]methanone is COc1ccc(N2CCN(c3nccc4ccc(C(=O)N5CCCCCC5)cc34)CC2)cc1.
What is the InChIKey of azepan-1-yl-[1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinolin-7-yl]methanone?
The InChIKey is WDUKCDRYMGZFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-33-24-10-8-23(9-11-24)29-16-18-30(19-17-29)26-25-20-22(7-6-21(25)12-13-28-26)27(32)31-14-4-2-3-5-15-31/h6-13,20H,2-5,14-19H2,1H3.
What are the key properties of azepan-1-yl-[1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinolin-7-yl]methanone?
azepan-1-yl-[1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinolin-7-yl]methanone has a molecular weight of 444.58 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinolin-7-yl]methanone is sourced from PubChem (CID 53102246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).