(E)-1-[(3aR,6aS)-2-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-en-1-one

C24H28N4O — CID 134438080

IUPAC(E)-1-[(3aR,6aS)-2-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-en-1-one
SMILESCc1ccccc1N1C[C@H]2CN(C(=O)/C=C/c3cnc4c(c3)CCCN4)C[C@H]2C1
InChIInChI=1S/C24H28N4O/c1-17-5-2-3-7-22(17)27-13-20-15-28(16-21(20)14-27)23(29)9-8-18-11-19-6-4-10-25-24(19)26-12-18/h2-3,5,7-9,11-12,20-21H,4,6,10,13-16H2,1H3,(H,25,26)/b9-8+/t20-,21+
InChIKeyKYAUYRBRBGBFMX-ROSYVIOISA-N
MW388.52 g/mol
LogP3.36
Rot. Bonds3

About (E)-1-[(3aR,6aS)-2-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-en-1-one

(E)-1-[(3aR,6aS)-2-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-en-1-one (PubChem CID 134438080) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is (E)-1-[(3aR,6aS)-2-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3aR,6aS)-2-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-en-1-one
PubChem CID134438080
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC Name(E)-1-[(3aR,6aS)-2-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-en-1-one
SMILESCc1ccccc1N1C[C@H]2CN(C(=O)/C=C/c3cnc4c(c3)CCCN4)C[C@H]2C1
InChIInChI=1S/C24H28N4O/c1-17-5-2-3-7-22(17)27-13-20-15-28(16-21(20)14-27)23(29)9-8-18-11-19-6-4-10-25-24(19)26-12-18/h2-3,5,7-9,11-12,20-21H,4,6,10,13-16H2,1H3,(H,25,26)/b9-8+/t20-,21+
InChIKeyKYAUYRBRBGBFMX-ROSYVIOISA-N
XLogP3.36
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-[(3aR,6aS)-2-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3aR,6aS)-2-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(3aR,6aS)-2-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-en-1-one (CID 134438080) is (E)-1-[(3aR,6aS)-2-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3aR,6aS)-2-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(3aR,6aS)-2-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-en-1-one is Cc1ccccc1N1C[C@H]2CN(C(=O)/C=C/c3cnc4c(c3)CCCN4)C[C@H]2C1.
What is the InChIKey of (E)-1-[(3aR,6aS)-2-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-en-1-one?
The InChIKey is KYAUYRBRBGBFMX-ROSYVIOISA-N. The full InChI is InChI=1S/C24H28N4O/c1-17-5-2-3-7-22(17)27-13-20-15-28(16-21(20)14-27)23(29)9-8-18-11-19-6-4-10-25-24(19)26-12-18/h2-3,5,7-9,11-12,20-21H,4,6,10,13-16H2,1H3,(H,25,26)/b9-8+/t20-,21+.
What are the key properties of (E)-1-[(3aR,6aS)-2-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-en-1-one?
(E)-1-[(3aR,6aS)-2-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-en-1-one has a molecular weight of 388.52 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3aR,6aS)-2-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-en-1-one is sourced from PubChem (CID 134438080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).