3-[3-(4-benzylpiperazin-1-yl)propoxy]benzo[c]chromen-6-one;dihydrochloride

C27H30Cl2N2O3 — CID 90357517

IUPAC3-[3-(4-benzylpiperazin-1-yl)propoxy]benzo[c]chromen-6-one;dihydrochloride
SMILESCl.Cl.O=c1oc2cc(OCCCN3CCN(Cc4ccccc4)CC3)ccc2c2ccccc12
InChIInChI=1S/C27H28N2O3.2ClH/c30-27-25-10-5-4-9-23(25)24-12-11-22(19-26(24)32-27)31-18-6-13-28-14-16-29(17-15-28)20-21-7-2-1-3-8-21;;/h1-5,7-12,19H,6,13-18,20H2;2*1H
InChIKeyNVCFJIWBIJVVFT-UHFFFAOYSA-N
MW501.45 g/mol
LogP5.38
Rot. Bonds7

About 3-[3-(4-benzylpiperazin-1-yl)propoxy]benzo[c]chromen-6-one;dihydrochloride

3-[3-(4-benzylpiperazin-1-yl)propoxy]benzo[c]chromen-6-one;dihydrochloride (PubChem CID 90357517) has the molecular formula C27H30Cl2N2O3 and a molecular weight of 501.45 g/mol. Its IUPAC name is 3-[3-(4-benzylpiperazin-1-yl)propoxy]benzo[c]chromen-6-one;dihydrochloride.

Molecular Properties

Compound Name3-[3-(4-benzylpiperazin-1-yl)propoxy]benzo[c]chromen-6-one;dihydrochloride
PubChem CID90357517
Molecular FormulaC27H30Cl2N2O3
Molecular Weight501.45 g/mol
Exact Mass500.16
IUPAC Name3-[3-(4-benzylpiperazin-1-yl)propoxy]benzo[c]chromen-6-one;dihydrochloride
SMILESCl.Cl.O=c1oc2cc(OCCCN3CCN(Cc4ccccc4)CC3)ccc2c2ccccc12
InChIInChI=1S/C27H28N2O3.2ClH/c30-27-25-10-5-4-9-23(25)24-12-11-22(19-26(24)32-27)31-18-6-13-28-14-16-29(17-15-28)20-21-7-2-1-3-8-21;;/h1-5,7-12,19H,6,13-18,20H2;2*1H
InChIKeyNVCFJIWBIJVVFT-UHFFFAOYSA-N
XLogP5.38
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.45
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-benzylpiperazin-1-yl)propoxy]benzo[c]chromen-6-one;dihydrochloride?
The IUPAC name of 3-[3-(4-benzylpiperazin-1-yl)propoxy]benzo[c]chromen-6-one;dihydrochloride (CID 90357517) is 3-[3-(4-benzylpiperazin-1-yl)propoxy]benzo[c]chromen-6-one;dihydrochloride.
What is the SMILES notation for 3-[3-(4-benzylpiperazin-1-yl)propoxy]benzo[c]chromen-6-one;dihydrochloride?
The canonical SMILES for 3-[3-(4-benzylpiperazin-1-yl)propoxy]benzo[c]chromen-6-one;dihydrochloride is Cl.Cl.O=c1oc2cc(OCCCN3CCN(Cc4ccccc4)CC3)ccc2c2ccccc12.
What is the InChIKey of 3-[3-(4-benzylpiperazin-1-yl)propoxy]benzo[c]chromen-6-one;dihydrochloride?
The InChIKey is NVCFJIWBIJVVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3.2ClH/c30-27-25-10-5-4-9-23(25)24-12-11-22(19-26(24)32-27)31-18-6-13-28-14-16-29(17-15-28)20-21-7-2-1-3-8-21;;/h1-5,7-12,19H,6,13-18,20H2;2*1H.
What are the key properties of 3-[3-(4-benzylpiperazin-1-yl)propoxy]benzo[c]chromen-6-one;dihydrochloride?
3-[3-(4-benzylpiperazin-1-yl)propoxy]benzo[c]chromen-6-one;dihydrochloride has a molecular weight of 501.45 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-benzylpiperazin-1-yl)propoxy]benzo[c]chromen-6-one;dihydrochloride is sourced from PubChem (CID 90357517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).