ethane;4-[2-[[[7-[(Z)-1-imino-4-methylpent-2-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]-pyridin-3-ylmethyl]amino]ethyl]benzonitrile

C30H36N6O — CID 176991007

About ethane;4-[2-[[[7-[(Z)-1-imino-4-methylpent-2-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]-pyridin-3-ylmethyl]amino]ethyl]benzonitrile

ethane;4-[2-[[[7-[(Z)-1-imino-4-methylpent-2-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]-pyridin-3-ylmethyl]amino]ethyl]benzonitrile (PubChem CID 176991007) has the molecular formula C30H36N6O and a molecular weight of 496.66 g/mol. Its IUPAC name is ethane;4-[2-[[[7-[(Z)-1-imino-4-methylpent-2-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]-pyridin-3-ylmethyl]amino]ethyl]benzonitrile.

Molecular Properties

• Compound Name: ethane;4-[2-[[[7-[(Z)-1-imino-4-methylpent-2-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]-pyridin-3-ylmethyl]amino]ethyl]benzonitrile
• PubChem CID: 176991007
• Molecular Formula: C30H36N6O
• Molecular Weight: 496.66 g/mol
• Exact Mass: 496.30
• IUPAC Name: ethane;4-[2-[[[7-[(Z)-1-imino-4-methylpent-2-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]-pyridin-3-ylmethyl]amino]ethyl]benzonitrile
• SMILES: CC.[H]/N=C/C(=C\C(C)C)c1cnc2c(c1)NCC(C(NCCc1ccc(C#N)cc1)c1cccnc1)O2
• InChI: InChI=1S/C28H30N6O.C2H6/c1-19(2)12-23(15-30)24-13-25-28(34-17-24)35-26(18-33-25)27(22-4-3-10-31-16-22)32-11-9-20-5-7-21(14-29)8-6-20;1-2/h3-8,10,12-13,15-17,19,26-27,30,32-33H,9,11,18H2,1-2H3;1-2H3/b23-12+,30-15+
• InChIKey: FDSJVVNOVYAJBN-NKLKDHADSA-N
• XLogP: 5.81
• TPSA: 106.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.66
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;4-[2-[[[7-[(Z)-1-imino-4-methylpent-2-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]-pyridin-3-ylmethyl]amino]ethyl]benzonitrile?

The IUPAC name of ethane;4-[2-[[[7-[(Z)-1-imino-4-methylpent-2-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]-pyridin-3-ylmethyl]amino]ethyl]benzonitrile (CID 176991007) is ethane;4-[2-[[[7-[(Z)-1-imino-4-methylpent-2-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]-pyridin-3-ylmethyl]amino]ethyl]benzonitrile.

What is the SMILES notation for ethane;4-[2-[[[7-[(Z)-1-imino-4-methylpent-2-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]-pyridin-3-ylmethyl]amino]ethyl]benzonitrile?

The canonical SMILES for ethane;4-[2-[[[7-[(Z)-1-imino-4-methylpent-2-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]-pyridin-3-ylmethyl]amino]ethyl]benzonitrile is CC.[H]/N=C/C(=C\C(C)C)c1cnc2c(c1)NCC(C(NCCc1ccc(C#N)cc1)c1cccnc1)O2.

What is the InChIKey of ethane;4-[2-[[[7-[(Z)-1-imino-4-methylpent-2-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]-pyridin-3-ylmethyl]amino]ethyl]benzonitrile?

The InChIKey is FDSJVVNOVYAJBN-NKLKDHADSA-N. The full InChI is InChI=1S/C28H30N6O.C2H6/c1-19(2)12-23(15-30)24-13-25-28(34-17-24)35-26(18-33-25)27(22-4-3-10-31-16-22)32-11-9-20-5-7-21(14-29)8-6-20;1-2/h3-8,10,12-13,15-17,19,26-27,30,32-33H,9,11,18H2,1-2H3;1-2H3/b23-12+,30-15+;.

What are the key properties of ethane;4-[2-[[[7-[(Z)-1-imino-4-methylpent-2-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]-pyridin-3-ylmethyl]amino]ethyl]benzonitrile?

ethane;4-[2-[[[7-[(Z)-1-imino-4-methylpent-2-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]-pyridin-3-ylmethyl]amino]ethyl]benzonitrile has a molecular weight of 496.66 g/mol, XLogP of 5.81, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-[2-[[[7-[(Z)-1-imino-4-methylpent-2-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]-pyridin-3-ylmethyl]amino]ethyl]benzonitrile is sourced from PubChem (CID 176991007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).