6-[3-[4-[(1-methylpyrazol-4-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C21H23N5O2 — CID 78127460

IUPAC6-[3-[4-[(1-methylpyrazol-4-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCn1cc(CC2=CCN(C(=O)C=Cc3cnc4c(c3)CCC(=O)N4)CC2)cn1
InChIInChI=1S/C21H23N5O2/c1-25-14-17(13-23-25)10-15-6-8-26(9-7-15)20(28)5-2-16-11-18-3-4-19(27)24-21(18)22-12-16/h2,5-6,11-14H,3-4,7-10H2,1H3,(H,22,24,27)
InChIKeyRJWLLECRIWZTSL-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.11
Rot. Bonds4

About 6-[3-[4-[(1-methylpyrazol-4-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

6-[3-[4-[(1-methylpyrazol-4-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 78127460) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 6-[3-[4-[(1-methylpyrazol-4-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-[3-[4-[(1-methylpyrazol-4-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID78127460
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name6-[3-[4-[(1-methylpyrazol-4-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCn1cc(CC2=CCN(C(=O)C=Cc3cnc4c(c3)CCC(=O)N4)CC2)cn1
InChIInChI=1S/C21H23N5O2/c1-25-14-17(13-23-25)10-15-6-8-26(9-7-15)20(28)5-2-16-11-18-3-4-19(27)24-21(18)22-12-16/h2,5-6,11-14H,3-4,7-10H2,1H3,(H,22,24,27)
InChIKeyRJWLLECRIWZTSL-UHFFFAOYSA-N
XLogP2.11
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-[(1-methylpyrazol-4-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-[3-[4-[(1-methylpyrazol-4-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 78127460) is 6-[3-[4-[(1-methylpyrazol-4-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-[3-[4-[(1-methylpyrazol-4-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-[3-[4-[(1-methylpyrazol-4-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is Cn1cc(CC2=CCN(C(=O)C=Cc3cnc4c(c3)CCC(=O)N4)CC2)cn1.
What is the InChIKey of 6-[3-[4-[(1-methylpyrazol-4-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is RJWLLECRIWZTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-25-14-17(13-23-25)10-15-6-8-26(9-7-15)20(28)5-2-16-11-18-3-4-19(27)24-21(18)22-12-16/h2,5-6,11-14H,3-4,7-10H2,1H3,(H,22,24,27).
What are the key properties of 6-[3-[4-[(1-methylpyrazol-4-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
6-[3-[4-[(1-methylpyrazol-4-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 377.45 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-[(1-methylpyrazol-4-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 78127460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).