3-phenylpropyl 3-cyano-2-(4-formylpiperazin-1-yl)-4-oxoquinolizine-1-carboxylate

C25H24N4O4 — CID 14551520

IUPAC3-phenylpropyl 3-cyano-2-(4-formylpiperazin-1-yl)-4-oxoquinolizine-1-carboxylate
SMILESN#Cc1c(N2CCN(C=O)CC2)c(C(=O)OCCCc2ccccc2)c2ccccn2c1=O
InChIInChI=1S/C25H24N4O4/c26-17-20-23(28-14-12-27(18-30)13-15-28)22(21-10-4-5-11-29(21)24(20)31)25(32)33-16-6-9-19-7-2-1-3-8-19/h1-5,7-8,10-11,18H,6,9,12-16H2
InChIKeyBPHIGZBWIVRMQO-UHFFFAOYSA-N
MW444.49 g/mol
LogP2.24
Rot. Bonds7

About 3-phenylpropyl 3-cyano-2-(4-formylpiperazin-1-yl)-4-oxoquinolizine-1-carboxylate

3-phenylpropyl 3-cyano-2-(4-formylpiperazin-1-yl)-4-oxoquinolizine-1-carboxylate (PubChem CID 14551520) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 3-phenylpropyl 3-cyano-2-(4-formylpiperazin-1-yl)-4-oxoquinolizine-1-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl 3-cyano-2-(4-formylpiperazin-1-yl)-4-oxoquinolizine-1-carboxylate
PubChem CID14551520
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name3-phenylpropyl 3-cyano-2-(4-formylpiperazin-1-yl)-4-oxoquinolizine-1-carboxylate
SMILESN#Cc1c(N2CCN(C=O)CC2)c(C(=O)OCCCc2ccccc2)c2ccccn2c1=O
InChIInChI=1S/C25H24N4O4/c26-17-20-23(28-14-12-27(18-30)13-15-28)22(21-10-4-5-11-29(21)24(20)31)25(32)33-16-6-9-19-7-2-1-3-8-19/h1-5,7-8,10-11,18H,6,9,12-16H2
InChIKeyBPHIGZBWIVRMQO-UHFFFAOYSA-N
XLogP2.24
TPSA95.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 3-cyano-2-(4-formylpiperazin-1-yl)-4-oxoquinolizine-1-carboxylate?
The IUPAC name of 3-phenylpropyl 3-cyano-2-(4-formylpiperazin-1-yl)-4-oxoquinolizine-1-carboxylate (CID 14551520) is 3-phenylpropyl 3-cyano-2-(4-formylpiperazin-1-yl)-4-oxoquinolizine-1-carboxylate.
What is the SMILES notation for 3-phenylpropyl 3-cyano-2-(4-formylpiperazin-1-yl)-4-oxoquinolizine-1-carboxylate?
The canonical SMILES for 3-phenylpropyl 3-cyano-2-(4-formylpiperazin-1-yl)-4-oxoquinolizine-1-carboxylate is N#Cc1c(N2CCN(C=O)CC2)c(C(=O)OCCCc2ccccc2)c2ccccn2c1=O.
What is the InChIKey of 3-phenylpropyl 3-cyano-2-(4-formylpiperazin-1-yl)-4-oxoquinolizine-1-carboxylate?
The InChIKey is BPHIGZBWIVRMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c26-17-20-23(28-14-12-27(18-30)13-15-28)22(21-10-4-5-11-29(21)24(20)31)25(32)33-16-6-9-19-7-2-1-3-8-19/h1-5,7-8,10-11,18H,6,9,12-16H2.
What are the key properties of 3-phenylpropyl 3-cyano-2-(4-formylpiperazin-1-yl)-4-oxoquinolizine-1-carboxylate?
3-phenylpropyl 3-cyano-2-(4-formylpiperazin-1-yl)-4-oxoquinolizine-1-carboxylate has a molecular weight of 444.49 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 3-cyano-2-(4-formylpiperazin-1-yl)-4-oxoquinolizine-1-carboxylate is sourced from PubChem (CID 14551520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).