[4-[(3-chlorophenyl)-phenylmethyl]-3-ethylpiperazin-1-yl]-isoquinolin-4-ylmethanone;N-methylformamide

C31H33ClN4O2 — CID 178079857

IUPAC[4-[(3-chlorophenyl)-phenylmethyl]-3-ethylpiperazin-1-yl]-isoquinolin-4-ylmethanone;N-methylformamide
SMILESCCC1CN(C(=O)c2cncc3ccccc23)CCN1C(c1ccccc1)c1cccc(Cl)c1.CNC=O
InChIInChI=1S/C29H28ClN3O.C2H5NO/c1-2-25-20-32(29(34)27-19-31-18-23-11-6-7-14-26(23)27)15-16-33(25)28(21-9-4-3-5-10-21)22-12-8-13-24(30)17-22;1-3-2-4/h3-14,17-19,25,28H,2,15-16,20H2,1H3;2H,1H3,(H,3,4)
InChIKeyVMXTYKYIQFUOAY-UHFFFAOYSA-N
MW529.08 g/mol
LogP5.58
Rot. Bonds6

About [4-[(3-chlorophenyl)-phenylmethyl]-3-ethylpiperazin-1-yl]-isoquinolin-4-ylmethanone;N-methylformamide

[4-[(3-chlorophenyl)-phenylmethyl]-3-ethylpiperazin-1-yl]-isoquinolin-4-ylmethanone;N-methylformamide (PubChem CID 178079857) has the molecular formula C31H33ClN4O2 and a molecular weight of 529.08 g/mol. Its IUPAC name is [4-[(3-chlorophenyl)-phenylmethyl]-3-ethylpiperazin-1-yl]-isoquinolin-4-ylmethanone;N-methylformamide.

Molecular Properties

Compound Name[4-[(3-chlorophenyl)-phenylmethyl]-3-ethylpiperazin-1-yl]-isoquinolin-4-ylmethanone;N-methylformamide
PubChem CID178079857
Molecular FormulaC31H33ClN4O2
Molecular Weight529.08 g/mol
Exact Mass528.23
IUPAC Name[4-[(3-chlorophenyl)-phenylmethyl]-3-ethylpiperazin-1-yl]-isoquinolin-4-ylmethanone;N-methylformamide
SMILESCCC1CN(C(=O)c2cncc3ccccc23)CCN1C(c1ccccc1)c1cccc(Cl)c1.CNC=O
InChIInChI=1S/C29H28ClN3O.C2H5NO/c1-2-25-20-32(29(34)27-19-31-18-23-11-6-7-14-26(23)27)15-16-33(25)28(21-9-4-3-5-10-21)22-12-8-13-24(30)17-22;1-3-2-4/h3-14,17-19,25,28H,2,15-16,20H2,1H3;2H,1H3,(H,3,4)
InChIKeyVMXTYKYIQFUOAY-UHFFFAOYSA-N
XLogP5.58
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.08
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-chlorophenyl)-phenylmethyl]-3-ethylpiperazin-1-yl]-isoquinolin-4-ylmethanone;N-methylformamide?
The IUPAC name of [4-[(3-chlorophenyl)-phenylmethyl]-3-ethylpiperazin-1-yl]-isoquinolin-4-ylmethanone;N-methylformamide (CID 178079857) is [4-[(3-chlorophenyl)-phenylmethyl]-3-ethylpiperazin-1-yl]-isoquinolin-4-ylmethanone;N-methylformamide.
What is the SMILES notation for [4-[(3-chlorophenyl)-phenylmethyl]-3-ethylpiperazin-1-yl]-isoquinolin-4-ylmethanone;N-methylformamide?
The canonical SMILES for [4-[(3-chlorophenyl)-phenylmethyl]-3-ethylpiperazin-1-yl]-isoquinolin-4-ylmethanone;N-methylformamide is CCC1CN(C(=O)c2cncc3ccccc23)CCN1C(c1ccccc1)c1cccc(Cl)c1.CNC=O.
What is the InChIKey of [4-[(3-chlorophenyl)-phenylmethyl]-3-ethylpiperazin-1-yl]-isoquinolin-4-ylmethanone;N-methylformamide?
The InChIKey is VMXTYKYIQFUOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O.C2H5NO/c1-2-25-20-32(29(34)27-19-31-18-23-11-6-7-14-26(23)27)15-16-33(25)28(21-9-4-3-5-10-21)22-12-8-13-24(30)17-22;1-3-2-4/h3-14,17-19,25,28H,2,15-16,20H2,1H3;2H,1H3,(H,3,4).
What are the key properties of [4-[(3-chlorophenyl)-phenylmethyl]-3-ethylpiperazin-1-yl]-isoquinolin-4-ylmethanone;N-methylformamide?
[4-[(3-chlorophenyl)-phenylmethyl]-3-ethylpiperazin-1-yl]-isoquinolin-4-ylmethanone;N-methylformamide has a molecular weight of 529.08 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chlorophenyl)-phenylmethyl]-3-ethylpiperazin-1-yl]-isoquinolin-4-ylmethanone;N-methylformamide is sourced from PubChem (CID 178079857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).