9-[(E)-1-aminopent-2-en-2-yl]-1-(1-propanoylpiperidin-4-yl)-3,4,5,6,9,10-hexahydropyrimido[5,4-c][1,5]naphthyridin-2-one

C23H34N6O2 — CID 121306632

IUPAC9-[(E)-1-aminopent-2-en-2-yl]-1-(1-propanoylpiperidin-4-yl)-3,4,5,6,9,10-hexahydropyrimido[5,4-c][1,5]naphthyridin-2-one
SMILESCC/C=C(\CN)C1C=CC2=C(N1)C1=C(CNC(=O)N1C1CCN(C(=O)CC)CC1)CN2
InChIInChI=1S/C23H34N6O2/c1-3-5-15(12-24)18-6-7-19-21(27-18)22-16(13-25-19)14-26-23(31)29(22)17-8-10-28(11-9-17)20(30)4-2/h5-7,17-18,25,27H,3-4,8-14,24H2,1-2H3,(H,26,31)/b15-5+
InChIKeyMBWGHTBBTKUYCP-PJQLUOCWSA-N
MW426.57 g/mol
LogP1.30
Rot. Bonds5

About 9-[(E)-1-aminopent-2-en-2-yl]-1-(1-propanoylpiperidin-4-yl)-3,4,5,6,9,10-hexahydropyrimido[5,4-c][1,5]naphthyridin-2-one

9-[(E)-1-aminopent-2-en-2-yl]-1-(1-propanoylpiperidin-4-yl)-3,4,5,6,9,10-hexahydropyrimido[5,4-c][1,5]naphthyridin-2-one (PubChem CID 121306632) has the molecular formula C23H34N6O2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 9-[(E)-1-aminopent-2-en-2-yl]-1-(1-propanoylpiperidin-4-yl)-3,4,5,6,9,10-hexahydropyrimido[5,4-c][1,5]naphthyridin-2-one.

Molecular Properties

Compound Name9-[(E)-1-aminopent-2-en-2-yl]-1-(1-propanoylpiperidin-4-yl)-3,4,5,6,9,10-hexahydropyrimido[5,4-c][1,5]naphthyridin-2-one
PubChem CID121306632
Molecular FormulaC23H34N6O2
Molecular Weight426.57 g/mol
Exact Mass426.27
IUPAC Name9-[(E)-1-aminopent-2-en-2-yl]-1-(1-propanoylpiperidin-4-yl)-3,4,5,6,9,10-hexahydropyrimido[5,4-c][1,5]naphthyridin-2-one
SMILESCC/C=C(\CN)C1C=CC2=C(N1)C1=C(CNC(=O)N1C1CCN(C(=O)CC)CC1)CN2
InChIInChI=1S/C23H34N6O2/c1-3-5-15(12-24)18-6-7-19-21(27-18)22-16(13-25-19)14-26-23(31)29(22)17-8-10-28(11-9-17)20(30)4-2/h5-7,17-18,25,27H,3-4,8-14,24H2,1-2H3,(H,26,31)/b15-5+
InChIKeyMBWGHTBBTKUYCP-PJQLUOCWSA-N
XLogP1.30
TPSA102.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(E)-1-aminopent-2-en-2-yl]-1-(1-propanoylpiperidin-4-yl)-3,4,5,6,9,10-hexahydropyrimido[5,4-c][1,5]naphthyridin-2-one?
The IUPAC name of 9-[(E)-1-aminopent-2-en-2-yl]-1-(1-propanoylpiperidin-4-yl)-3,4,5,6,9,10-hexahydropyrimido[5,4-c][1,5]naphthyridin-2-one (CID 121306632) is 9-[(E)-1-aminopent-2-en-2-yl]-1-(1-propanoylpiperidin-4-yl)-3,4,5,6,9,10-hexahydropyrimido[5,4-c][1,5]naphthyridin-2-one.
What is the SMILES notation for 9-[(E)-1-aminopent-2-en-2-yl]-1-(1-propanoylpiperidin-4-yl)-3,4,5,6,9,10-hexahydropyrimido[5,4-c][1,5]naphthyridin-2-one?
The canonical SMILES for 9-[(E)-1-aminopent-2-en-2-yl]-1-(1-propanoylpiperidin-4-yl)-3,4,5,6,9,10-hexahydropyrimido[5,4-c][1,5]naphthyridin-2-one is CC/C=C(\CN)C1C=CC2=C(N1)C1=C(CNC(=O)N1C1CCN(C(=O)CC)CC1)CN2.
What is the InChIKey of 9-[(E)-1-aminopent-2-en-2-yl]-1-(1-propanoylpiperidin-4-yl)-3,4,5,6,9,10-hexahydropyrimido[5,4-c][1,5]naphthyridin-2-one?
The InChIKey is MBWGHTBBTKUYCP-PJQLUOCWSA-N. The full InChI is InChI=1S/C23H34N6O2/c1-3-5-15(12-24)18-6-7-19-21(27-18)22-16(13-25-19)14-26-23(31)29(22)17-8-10-28(11-9-17)20(30)4-2/h5-7,17-18,25,27H,3-4,8-14,24H2,1-2H3,(H,26,31)/b15-5+.
What are the key properties of 9-[(E)-1-aminopent-2-en-2-yl]-1-(1-propanoylpiperidin-4-yl)-3,4,5,6,9,10-hexahydropyrimido[5,4-c][1,5]naphthyridin-2-one?
9-[(E)-1-aminopent-2-en-2-yl]-1-(1-propanoylpiperidin-4-yl)-3,4,5,6,9,10-hexahydropyrimido[5,4-c][1,5]naphthyridin-2-one has a molecular weight of 426.57 g/mol, XLogP of 1.30, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(E)-1-aminopent-2-en-2-yl]-1-(1-propanoylpiperidin-4-yl)-3,4,5,6,9,10-hexahydropyrimido[5,4-c][1,5]naphthyridin-2-one is sourced from PubChem (CID 121306632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).