formic acid;4-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxopiperazine-1-carbonyl]benzonitrile

C27H32N4O5 — CID 24748993

IUPACformic acid;4-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxopiperazine-1-carbonyl]benzonitrile
SMILESC[C@@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2=O)cc1.O=CO
InChIInChI=1S/C26H30N4O3.CH2O2/c1-20-4-2-13-28(20)14-3-17-33-24-11-9-23(10-12-24)30-16-15-29(19-25(30)31)26(32)22-7-5-21(18-27)6-8-22;2-1-3/h5-12,20H,2-4,13-17,19H2,1H3;1H,(H,2,3)/t20-;/m1./s1
InChIKeyCXJWCTREHRSRNG-VEIFNGETSA-N
MW492.58 g/mol
LogP3.00
Rot. Bonds7

About formic acid;4-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxopiperazine-1-carbonyl]benzonitrile

formic acid;4-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxopiperazine-1-carbonyl]benzonitrile (PubChem CID 24748993) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is formic acid;4-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxopiperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Nameformic acid;4-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxopiperazine-1-carbonyl]benzonitrile
PubChem CID24748993
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Nameformic acid;4-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxopiperazine-1-carbonyl]benzonitrile
SMILESC[C@@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2=O)cc1.O=CO
InChIInChI=1S/C26H30N4O3.CH2O2/c1-20-4-2-13-28(20)14-3-17-33-24-11-9-23(10-12-24)30-16-15-29(19-25(30)31)26(32)22-7-5-21(18-27)6-8-22;2-1-3/h5-12,20H,2-4,13-17,19H2,1H3;1H,(H,2,3)/t20-;/m1./s1
InChIKeyCXJWCTREHRSRNG-VEIFNGETSA-N
XLogP3.00
TPSA114.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,4-Difluorophenyl)carbonyl]-1-[4-({3-[(2R)-2-methyl-1-pyrrolidinyl]propyl)oxy)phenyl]-2-piperazinone, formate salt
CID 24748995
4-(4-Methylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;hydrochloride
CID 24748804
4-[4-(Azetidine-1-carbonyl)benzoyl]-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid
CID 24748890
4-(4-fluorobenzoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid
CID 24748991
1-[4-(1-Cyclobutylpiperidin-4-yl)oxyphenyl]-4-(4-methylbenzoyl)piperazin-2-one;hydrochloride
CID 24749184
4-[4-(Azetidine-1-carbonyl)benzoyl]-1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-2-one;formic acid
CID 24749292
4-(4-Fluorobenzoyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid
CID 24749722
4-(3,5-difluorobenzoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid
CID 24749841
Formic acid;4-[3-oxo-4-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]piperazine-1-carbonyl]benzonitrile
CID 24749958
4-[4-[4-(1-Cyclobutylpiperidin-4-yl)oxyphenyl]-3-oxopiperazine-1-carbonyl]benzonitrile;formic acid
CID 24749961
1-[4-(1-Cyclobutylpiperidin-4-yl)oxyphenyl]-4-(3,5-difluorobenzoyl)piperazin-2-one;formic acid
CID 24749962
4-[4-[4-(1-Cyclopentylpiperidin-4-yl)oxyphenyl]-3-oxopiperazine-1-carbonyl]benzonitrile;formic acid
CID 24750087

Frequently Asked Questions

What is the IUPAC name of formic acid;4-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxopiperazine-1-carbonyl]benzonitrile?
The IUPAC name of formic acid;4-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxopiperazine-1-carbonyl]benzonitrile (CID 24748993) is formic acid;4-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxopiperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for formic acid;4-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxopiperazine-1-carbonyl]benzonitrile?
The canonical SMILES for formic acid;4-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxopiperazine-1-carbonyl]benzonitrile is C[C@@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2=O)cc1.O=CO.
What is the InChIKey of formic acid;4-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxopiperazine-1-carbonyl]benzonitrile?
The InChIKey is CXJWCTREHRSRNG-VEIFNGETSA-N. The full InChI is InChI=1S/C26H30N4O3.CH2O2/c1-20-4-2-13-28(20)14-3-17-33-24-11-9-23(10-12-24)30-16-15-29(19-25(30)31)26(32)22-7-5-21(18-27)6-8-22;2-1-3/h5-12,20H,2-4,13-17,19H2,1H3;1H,(H,2,3)/t20-;/m1./s1.
What are the key properties of formic acid;4-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxopiperazine-1-carbonyl]benzonitrile?
formic acid;4-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxopiperazine-1-carbonyl]benzonitrile has a molecular weight of 492.58 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;4-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxopiperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 24748993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).