6-[(E)-3-[5-[(3E)-5-methylhexa-1,3,5-trien-3-yl]-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C24H27N3O2 — CID 144525727

IUPAC6-[(E)-3-[5-[(3E)-5-methylhexa-1,3,5-trien-3-yl]-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESC=C/C(=C\C(=C)C)C1=CCN(C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)CCC1
InChIInChI=1S/C24H27N3O2/c1-4-19(14-17(2)3)20-6-5-12-27(13-11-20)23(29)10-7-18-15-21-8-9-22(28)26-24(21)25-16-18/h4,7,10-11,14-16H,1-2,5-6,8-9,12-13H2,3H3,(H,25,26,28)/b10-7+,19-14+
InChIKeyJDMVXGRPXYILCC-AOEVHAJLSA-N
MW389.50 g/mol
LogP4.22
Rot. Bonds5

About 6-[(E)-3-[5-[(3E)-5-methylhexa-1,3,5-trien-3-yl]-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

6-[(E)-3-[5-[(3E)-5-methylhexa-1,3,5-trien-3-yl]-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 144525727) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 6-[(E)-3-[5-[(3E)-5-methylhexa-1,3,5-trien-3-yl]-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-[(E)-3-[5-[(3E)-5-methylhexa-1,3,5-trien-3-yl]-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID144525727
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name6-[(E)-3-[5-[(3E)-5-methylhexa-1,3,5-trien-3-yl]-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESC=C/C(=C\C(=C)C)C1=CCN(C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)CCC1
InChIInChI=1S/C24H27N3O2/c1-4-19(14-17(2)3)20-6-5-12-27(13-11-20)23(29)10-7-18-15-21-8-9-22(28)26-24(21)25-16-18/h4,7,10-11,14-16H,1-2,5-6,8-9,12-13H2,3H3,(H,25,26,28)/b10-7+,19-14+
InChIKeyJDMVXGRPXYILCC-AOEVHAJLSA-N
XLogP4.22
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-[5-[(3E)-5-methylhexa-1,3,5-trien-3-yl]-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-[(E)-3-[5-[(3E)-5-methylhexa-1,3,5-trien-3-yl]-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 144525727) is 6-[(E)-3-[5-[(3E)-5-methylhexa-1,3,5-trien-3-yl]-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-[(E)-3-[5-[(3E)-5-methylhexa-1,3,5-trien-3-yl]-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-[(E)-3-[5-[(3E)-5-methylhexa-1,3,5-trien-3-yl]-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is C=C/C(=C\C(=C)C)C1=CCN(C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)CCC1.
What is the InChIKey of 6-[(E)-3-[5-[(3E)-5-methylhexa-1,3,5-trien-3-yl]-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is JDMVXGRPXYILCC-AOEVHAJLSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-4-19(14-17(2)3)20-6-5-12-27(13-11-20)23(29)10-7-18-15-21-8-9-22(28)26-24(21)25-16-18/h4,7,10-11,14-16H,1-2,5-6,8-9,12-13H2,3H3,(H,25,26,28)/b10-7+,19-14+.
What are the key properties of 6-[(E)-3-[5-[(3E)-5-methylhexa-1,3,5-trien-3-yl]-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
6-[(E)-3-[5-[(3E)-5-methylhexa-1,3,5-trien-3-yl]-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 389.50 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-[5-[(3E)-5-methylhexa-1,3,5-trien-3-yl]-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 144525727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).