2-[4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile

C24H26N4O2 — CID 36633570

IUPAC2-[4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESCc1cc2oc(=O)cc(CN3CCN(c4cc(C#N)ccn4)CC3)c2cc1C(C)C
InChIInChI=1S/C24H26N4O2/c1-16(2)20-13-21-19(12-24(29)30-22(21)10-17(20)3)15-27-6-8-28(9-7-27)23-11-18(14-25)4-5-26-23/h4-5,10-13,16H,6-9,15H2,1-3H3
InChIKeyHWIJWUXSEMYLPT-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.81
Rot. Bonds4

About 2-[4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile

2-[4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile (PubChem CID 36633570) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-[4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile
PubChem CID36633570
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name2-[4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESCc1cc2oc(=O)cc(CN3CCN(c4cc(C#N)ccn4)CC3)c2cc1C(C)C
InChIInChI=1S/C24H26N4O2/c1-16(2)20-13-21-19(12-24(29)30-22(21)10-17(20)3)15-27-6-8-28(9-7-27)23-11-18(14-25)4-5-26-23/h4-5,10-13,16H,6-9,15H2,1-3H3
InChIKeyHWIJWUXSEMYLPT-UHFFFAOYSA-N
XLogP3.81
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile (CID 36633570) is 2-[4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile is Cc1cc2oc(=O)cc(CN3CCN(c4cc(C#N)ccn4)CC3)c2cc1C(C)C.
What is the InChIKey of 2-[4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile?
The InChIKey is HWIJWUXSEMYLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-16(2)20-13-21-19(12-24(29)30-22(21)10-17(20)3)15-27-6-8-28(9-7-27)23-11-18(14-25)4-5-26-23/h4-5,10-13,16H,6-9,15H2,1-3H3.
What are the key properties of 2-[4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile?
2-[4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile has a molecular weight of 402.50 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 36633570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).