(E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-(5-pyrazol-1-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-2-en-1-one

C22H25N5O — CID 121460144

IUPAC(E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-(5-pyrazol-1-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-2-en-1-one
SMILESC=C1CCc2cc(/C=C/C(=O)N3CC4CC(n5cccn5)CC4C3)cnc2N1
InChIInChI=1S/C22H25N5O/c1-15-3-5-17-9-16(12-23-22(17)25-15)4-6-21(28)26-13-18-10-20(11-19(18)14-26)27-8-2-7-24-27/h2,4,6-9,12,18-20H,1,3,5,10-11,13-14H2,(H,23,25)/b6-4+
InChIKeyZCNFZDBTXCPCBV-GQCTYLIASA-N
MW375.48 g/mol
LogP3.27
Rot. Bonds3

About (E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-(5-pyrazol-1-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-2-en-1-one

(E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-(5-pyrazol-1-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-2-en-1-one (PubChem CID 121460144) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is (E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-(5-pyrazol-1-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-(5-pyrazol-1-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-2-en-1-one
PubChem CID121460144
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name(E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-(5-pyrazol-1-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-2-en-1-one
SMILESC=C1CCc2cc(/C=C/C(=O)N3CC4CC(n5cccn5)CC4C3)cnc2N1
InChIInChI=1S/C22H25N5O/c1-15-3-5-17-9-16(12-23-22(17)25-15)4-6-21(28)26-13-18-10-20(11-19(18)14-26)27-8-2-7-24-27/h2,4,6-9,12,18-20H,1,3,5,10-11,13-14H2,(H,23,25)/b6-4+
InChIKeyZCNFZDBTXCPCBV-GQCTYLIASA-N
XLogP3.27
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-(5-pyrazol-1-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-(5-pyrazol-1-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-(5-pyrazol-1-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-2-en-1-one (CID 121460144) is (E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-(5-pyrazol-1-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-(5-pyrazol-1-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-(5-pyrazol-1-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-2-en-1-one is C=C1CCc2cc(/C=C/C(=O)N3CC4CC(n5cccn5)CC4C3)cnc2N1.
What is the InChIKey of (E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-(5-pyrazol-1-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-2-en-1-one?
The InChIKey is ZCNFZDBTXCPCBV-GQCTYLIASA-N. The full InChI is InChI=1S/C22H25N5O/c1-15-3-5-17-9-16(12-23-22(17)25-15)4-6-21(28)26-13-18-10-20(11-19(18)14-26)27-8-2-7-24-27/h2,4,6-9,12,18-20H,1,3,5,10-11,13-14H2,(H,23,25)/b6-4+.
What are the key properties of (E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-(5-pyrazol-1-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-2-en-1-one?
(E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-(5-pyrazol-1-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-2-en-1-one has a molecular weight of 375.48 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-(5-pyrazol-1-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 121460144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).