7-[(1-acetylpiperidin-4-yl)amino]-2-[(5E)-6-(aminomethyl)-5-ethenylocta-5,7-dienyl]-4-ethyl-3,4-dihydro-2,6-naphthyridin-1-one

C28H41N5O2 — CID 142589632

IUPAC7-[(1-acetylpiperidin-4-yl)amino]-2-[(5E)-6-(aminomethyl)-5-ethenylocta-5,7-dienyl]-4-ethyl-3,4-dihydro-2,6-naphthyridin-1-one
SMILESC=C/C(CN)=C(\C=C)CCCCN1CC(CC)c2cnc(NC3CCN(C(C)=O)CC3)cc2C1=O
InChIInChI=1S/C28H41N5O2/c1-5-21(22(6-2)17-29)10-8-9-13-33-19-23(7-3)26-18-30-27(16-25(26)28(33)35)31-24-11-14-32(15-12-24)20(4)34/h5-6,16,18,23-24H,1-2,7-15,17,19,29H2,3-4H3,(H,30,31)/b22-21-
InChIKeyYCOKAHGYXSHSON-DQRAZIAOSA-N
MW479.67 g/mol
LogP4.25
Rot. Bonds11

About 7-[(1-acetylpiperidin-4-yl)amino]-2-[(5E)-6-(aminomethyl)-5-ethenylocta-5,7-dienyl]-4-ethyl-3,4-dihydro-2,6-naphthyridin-1-one

7-[(1-acetylpiperidin-4-yl)amino]-2-[(5E)-6-(aminomethyl)-5-ethenylocta-5,7-dienyl]-4-ethyl-3,4-dihydro-2,6-naphthyridin-1-one (PubChem CID 142589632) has the molecular formula C28H41N5O2 and a molecular weight of 479.67 g/mol. Its IUPAC name is 7-[(1-acetylpiperidin-4-yl)amino]-2-[(5E)-6-(aminomethyl)-5-ethenylocta-5,7-dienyl]-4-ethyl-3,4-dihydro-2,6-naphthyridin-1-one.

Molecular Properties

Compound Name7-[(1-acetylpiperidin-4-yl)amino]-2-[(5E)-6-(aminomethyl)-5-ethenylocta-5,7-dienyl]-4-ethyl-3,4-dihydro-2,6-naphthyridin-1-one
PubChem CID142589632
Molecular FormulaC28H41N5O2
Molecular Weight479.67 g/mol
Exact Mass479.33
IUPAC Name7-[(1-acetylpiperidin-4-yl)amino]-2-[(5E)-6-(aminomethyl)-5-ethenylocta-5,7-dienyl]-4-ethyl-3,4-dihydro-2,6-naphthyridin-1-one
SMILESC=C/C(CN)=C(\C=C)CCCCN1CC(CC)c2cnc(NC3CCN(C(C)=O)CC3)cc2C1=O
InChIInChI=1S/C28H41N5O2/c1-5-21(22(6-2)17-29)10-8-9-13-33-19-23(7-3)26-18-30-27(16-25(26)28(33)35)31-24-11-14-32(15-12-24)20(4)34/h5-6,16,18,23-24H,1-2,7-15,17,19,29H2,3-4H3,(H,30,31)/b22-21-
InChIKeyYCOKAHGYXSHSON-DQRAZIAOSA-N
XLogP4.25
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.67
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1-acetylpiperidin-4-yl)amino]-2-[(5E)-6-(aminomethyl)-5-ethenylocta-5,7-dienyl]-4-ethyl-3,4-dihydro-2,6-naphthyridin-1-one?
The IUPAC name of 7-[(1-acetylpiperidin-4-yl)amino]-2-[(5E)-6-(aminomethyl)-5-ethenylocta-5,7-dienyl]-4-ethyl-3,4-dihydro-2,6-naphthyridin-1-one (CID 142589632) is 7-[(1-acetylpiperidin-4-yl)amino]-2-[(5E)-6-(aminomethyl)-5-ethenylocta-5,7-dienyl]-4-ethyl-3,4-dihydro-2,6-naphthyridin-1-one.
What is the SMILES notation for 7-[(1-acetylpiperidin-4-yl)amino]-2-[(5E)-6-(aminomethyl)-5-ethenylocta-5,7-dienyl]-4-ethyl-3,4-dihydro-2,6-naphthyridin-1-one?
The canonical SMILES for 7-[(1-acetylpiperidin-4-yl)amino]-2-[(5E)-6-(aminomethyl)-5-ethenylocta-5,7-dienyl]-4-ethyl-3,4-dihydro-2,6-naphthyridin-1-one is C=C/C(CN)=C(\C=C)CCCCN1CC(CC)c2cnc(NC3CCN(C(C)=O)CC3)cc2C1=O.
What is the InChIKey of 7-[(1-acetylpiperidin-4-yl)amino]-2-[(5E)-6-(aminomethyl)-5-ethenylocta-5,7-dienyl]-4-ethyl-3,4-dihydro-2,6-naphthyridin-1-one?
The InChIKey is YCOKAHGYXSHSON-DQRAZIAOSA-N. The full InChI is InChI=1S/C28H41N5O2/c1-5-21(22(6-2)17-29)10-8-9-13-33-19-23(7-3)26-18-30-27(16-25(26)28(33)35)31-24-11-14-32(15-12-24)20(4)34/h5-6,16,18,23-24H,1-2,7-15,17,19,29H2,3-4H3,(H,30,31)/b22-21-.
What are the key properties of 7-[(1-acetylpiperidin-4-yl)amino]-2-[(5E)-6-(aminomethyl)-5-ethenylocta-5,7-dienyl]-4-ethyl-3,4-dihydro-2,6-naphthyridin-1-one?
7-[(1-acetylpiperidin-4-yl)amino]-2-[(5E)-6-(aminomethyl)-5-ethenylocta-5,7-dienyl]-4-ethyl-3,4-dihydro-2,6-naphthyridin-1-one has a molecular weight of 479.67 g/mol, XLogP of 4.25, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-acetylpiperidin-4-yl)amino]-2-[(5E)-6-(aminomethyl)-5-ethenylocta-5,7-dienyl]-4-ethyl-3,4-dihydro-2,6-naphthyridin-1-one is sourced from PubChem (CID 142589632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).