6-chloro-1-methyl-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile

C22H22ClN5O — CID 151095410

IUPAC6-chloro-1-methyl-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile
SMILESCc1ccccc1CN1CCN(c2c(C#N)c(=O)n(C)c3ccc(Cl)nc23)CC1
InChIInChI=1S/C22H22ClN5O/c1-15-5-3-4-6-16(15)14-27-9-11-28(12-10-27)21-17(13-24)22(29)26(2)18-7-8-19(23)25-20(18)21/h3-8H,9-12,14H2,1-2H3
InChIKeyMMZSDKQPMDAKCI-UHFFFAOYSA-N
MW407.91 g/mol
LogP3.09
Rot. Bonds3

About 6-chloro-1-methyl-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile

6-chloro-1-methyl-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile (PubChem CID 151095410) has the molecular formula C22H22ClN5O and a molecular weight of 407.91 g/mol. Its IUPAC name is 6-chloro-1-methyl-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-1-methyl-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile
PubChem CID151095410
Molecular FormulaC22H22ClN5O
Molecular Weight407.91 g/mol
Exact Mass407.15
IUPAC Name6-chloro-1-methyl-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile
SMILESCc1ccccc1CN1CCN(c2c(C#N)c(=O)n(C)c3ccc(Cl)nc23)CC1
InChIInChI=1S/C22H22ClN5O/c1-15-5-3-4-6-16(15)14-27-9-11-28(12-10-27)21-17(13-24)22(29)26(2)18-7-8-19(23)25-20(18)21/h3-8H,9-12,14H2,1-2H3
InChIKeyMMZSDKQPMDAKCI-UHFFFAOYSA-N
XLogP3.09
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-methyl-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile?
The IUPAC name of 6-chloro-1-methyl-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile (CID 151095410) is 6-chloro-1-methyl-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile.
What is the SMILES notation for 6-chloro-1-methyl-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile?
The canonical SMILES for 6-chloro-1-methyl-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile is Cc1ccccc1CN1CCN(c2c(C#N)c(=O)n(C)c3ccc(Cl)nc23)CC1.
What is the InChIKey of 6-chloro-1-methyl-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile?
The InChIKey is MMZSDKQPMDAKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O/c1-15-5-3-4-6-16(15)14-27-9-11-28(12-10-27)21-17(13-24)22(29)26(2)18-7-8-19(23)25-20(18)21/h3-8H,9-12,14H2,1-2H3.
What are the key properties of 6-chloro-1-methyl-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile?
6-chloro-1-methyl-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile has a molecular weight of 407.91 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-methyl-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 151095410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).