2-chloro-8,8-diethyl-5-methyl-5-[3-(1-methylpyrazol-4-yl)butyl]-6H-1,6-naphthyridin-7-one

C21H29ClN4O — CID 170254975

IUPAC2-chloro-8,8-diethyl-5-methyl-5-[3-(1-methylpyrazol-4-yl)butyl]-6H-1,6-naphthyridin-7-one
SMILESCCC1(CC)C(=O)NC(C)(CCC(C)c2cnn(C)c2)c2ccc(Cl)nc21
InChIInChI=1S/C21H29ClN4O/c1-6-21(7-2)18-16(8-9-17(22)24-18)20(4,25-19(21)27)11-10-14(3)15-12-23-26(5)13-15/h8-9,12-14H,6-7,10-11H2,1-5H3,(H,25,27)
InChIKeyMFYWDDJOAVZYGZ-UHFFFAOYSA-N
MW388.94 g/mol
LogP4.46
Rot. Bonds6

About 2-chloro-8,8-diethyl-5-methyl-5-[3-(1-methylpyrazol-4-yl)butyl]-6H-1,6-naphthyridin-7-one

2-chloro-8,8-diethyl-5-methyl-5-[3-(1-methylpyrazol-4-yl)butyl]-6H-1,6-naphthyridin-7-one (PubChem CID 170254975) has the molecular formula C21H29ClN4O and a molecular weight of 388.94 g/mol. Its IUPAC name is 2-chloro-8,8-diethyl-5-methyl-5-[3-(1-methylpyrazol-4-yl)butyl]-6H-1,6-naphthyridin-7-one.

Molecular Properties

Compound Name2-chloro-8,8-diethyl-5-methyl-5-[3-(1-methylpyrazol-4-yl)butyl]-6H-1,6-naphthyridin-7-one
PubChem CID170254975
Molecular FormulaC21H29ClN4O
Molecular Weight388.94 g/mol
Exact Mass388.20
IUPAC Name2-chloro-8,8-diethyl-5-methyl-5-[3-(1-methylpyrazol-4-yl)butyl]-6H-1,6-naphthyridin-7-one
SMILESCCC1(CC)C(=O)NC(C)(CCC(C)c2cnn(C)c2)c2ccc(Cl)nc21
InChIInChI=1S/C21H29ClN4O/c1-6-21(7-2)18-16(8-9-17(22)24-18)20(4,25-19(21)27)11-10-14(3)15-12-23-26(5)13-15/h8-9,12-14H,6-7,10-11H2,1-5H3,(H,25,27)
InChIKeyMFYWDDJOAVZYGZ-UHFFFAOYSA-N
XLogP4.46
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-chloro-8,8-diethyl-5-methyl-5-[3-(1-methylpyrazol-4-yl)butyl]-6H-1,6-naphthyridin-7-one?
The IUPAC name of 2-chloro-8,8-diethyl-5-methyl-5-[3-(1-methylpyrazol-4-yl)butyl]-6H-1,6-naphthyridin-7-one (CID 170254975) is 2-chloro-8,8-diethyl-5-methyl-5-[3-(1-methylpyrazol-4-yl)butyl]-6H-1,6-naphthyridin-7-one.
What is the SMILES notation for 2-chloro-8,8-diethyl-5-methyl-5-[3-(1-methylpyrazol-4-yl)butyl]-6H-1,6-naphthyridin-7-one?
The canonical SMILES for 2-chloro-8,8-diethyl-5-methyl-5-[3-(1-methylpyrazol-4-yl)butyl]-6H-1,6-naphthyridin-7-one is CCC1(CC)C(=O)NC(C)(CCC(C)c2cnn(C)c2)c2ccc(Cl)nc21.
What is the InChIKey of 2-chloro-8,8-diethyl-5-methyl-5-[3-(1-methylpyrazol-4-yl)butyl]-6H-1,6-naphthyridin-7-one?
The InChIKey is MFYWDDJOAVZYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O/c1-6-21(7-2)18-16(8-9-17(22)24-18)20(4,25-19(21)27)11-10-14(3)15-12-23-26(5)13-15/h8-9,12-14H,6-7,10-11H2,1-5H3,(H,25,27).
What are the key properties of 2-chloro-8,8-diethyl-5-methyl-5-[3-(1-methylpyrazol-4-yl)butyl]-6H-1,6-naphthyridin-7-one?
2-chloro-8,8-diethyl-5-methyl-5-[3-(1-methylpyrazol-4-yl)butyl]-6H-1,6-naphthyridin-7-one has a molecular weight of 388.94 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8,8-diethyl-5-methyl-5-[3-(1-methylpyrazol-4-yl)butyl]-6H-1,6-naphthyridin-7-one is sourced from PubChem (CID 170254975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).