2-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-propan-2-ylideneacetamide

C25H27ClN4O2 — CID 89263740

IUPAC2-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-propan-2-ylideneacetamide
SMILESCC(C)=NC(=O)CN1CCCC1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C25H27ClN4O2/c1-17(2)27-24(31)16-29-13-5-6-20(29)15-30-25(32)22-8-4-3-7-21(22)23(28-30)14-18-9-11-19(26)12-10-18/h3-4,7-12,20H,5-6,13-16H2,1-2H3
InChIKeyKCFJNBOAOQTMQR-UHFFFAOYSA-N
MW450.97 g/mol
LogP4.11
Rot. Bonds6

About 2-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-propan-2-ylideneacetamide

2-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-propan-2-ylideneacetamide (PubChem CID 89263740) has the molecular formula C25H27ClN4O2 and a molecular weight of 450.97 g/mol. Its IUPAC name is 2-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-propan-2-ylideneacetamide.

Molecular Properties

Compound Name2-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-propan-2-ylideneacetamide
PubChem CID89263740
Molecular FormulaC25H27ClN4O2
Molecular Weight450.97 g/mol
Exact Mass450.18
IUPAC Name2-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-propan-2-ylideneacetamide
SMILESCC(C)=NC(=O)CN1CCCC1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C25H27ClN4O2/c1-17(2)27-24(31)16-29-13-5-6-20(29)15-30-25(32)22-8-4-3-7-21(22)23(28-30)14-18-9-11-19(26)12-10-18/h3-4,7-12,20H,5-6,13-16H2,1-2H3
InChIKeyKCFJNBOAOQTMQR-UHFFFAOYSA-N
XLogP4.11
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-propan-2-ylideneacetamide?
The IUPAC name of 2-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-propan-2-ylideneacetamide (CID 89263740) is 2-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-propan-2-ylideneacetamide.
What is the SMILES notation for 2-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-propan-2-ylideneacetamide?
The canonical SMILES for 2-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-propan-2-ylideneacetamide is CC(C)=NC(=O)CN1CCCC1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.
What is the InChIKey of 2-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-propan-2-ylideneacetamide?
The InChIKey is KCFJNBOAOQTMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O2/c1-17(2)27-24(31)16-29-13-5-6-20(29)15-30-25(32)22-8-4-3-7-21(22)23(28-30)14-18-9-11-19(26)12-10-18/h3-4,7-12,20H,5-6,13-16H2,1-2H3.
What are the key properties of 2-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-propan-2-ylideneacetamide?
2-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-propan-2-ylideneacetamide has a molecular weight of 450.97 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-propan-2-ylideneacetamide is sourced from PubChem (CID 89263740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).