2-methoxy-5-[2-(methylideneamino)-6-[1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-2,3-dihydro-1,4-benzoxazin-4-yl]pyridine-3-carbonitrile

C26H29N5O5 — CID 123147235

About 2-methoxy-5-[2-(methylideneamino)-6-[1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-2,3-dihydro-1,4-benzoxazin-4-yl]pyridine-3-carbonitrile

2-methoxy-5-[2-(methylideneamino)-6-[1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-2,3-dihydro-1,4-benzoxazin-4-yl]pyridine-3-carbonitrile (PubChem CID 123147235) has the molecular formula C26H29N5O5 and a molecular weight of 491.55 g/mol. Its IUPAC name is 2-methoxy-5-[2-(methylideneamino)-6-[1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-2,3-dihydro-1,4-benzoxazin-4-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-methoxy-5-[2-(methylideneamino)-6-[1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-2,3-dihydro-1,4-benzoxazin-4-yl]pyridine-3-carbonitrile
• PubChem CID: 123147235
• Molecular Formula: C26H29N5O5
• Molecular Weight: 491.55 g/mol
• Exact Mass: 491.22
• IUPAC Name: 2-methoxy-5-[2-(methylideneamino)-6-[1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-2,3-dihydro-1,4-benzoxazin-4-yl]pyridine-3-carbonitrile
• SMILES: C=NC1CN(c2cnc(OC)c(C#N)c2)c2cc(OC3CCN(C(=O)C4CCOCC4)C3)ccc2O1
• InChI: InChI=1S/C26H29N5O5/c1-28-24-16-31(19-11-18(13-27)25(33-2)29-14-19)22-12-20(3-4-23(22)36-24)35-21-5-8-30(15-21)26(32)17-6-9-34-10-7-17/h3-4,11-12,14,17,21,24H,1,5-10,15-16H2,2H3
• InChIKey: HOPIKTCUISUWEZ-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 109.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.55
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[2-(methylideneamino)-6-[1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-2,3-dihydro-1,4-benzoxazin-4-yl]pyridine-3-carbonitrile?

The IUPAC name of 2-methoxy-5-[2-(methylideneamino)-6-[1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-2,3-dihydro-1,4-benzoxazin-4-yl]pyridine-3-carbonitrile (CID 123147235) is 2-methoxy-5-[2-(methylideneamino)-6-[1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-2,3-dihydro-1,4-benzoxazin-4-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 2-methoxy-5-[2-(methylideneamino)-6-[1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-2,3-dihydro-1,4-benzoxazin-4-yl]pyridine-3-carbonitrile?

The canonical SMILES for 2-methoxy-5-[2-(methylideneamino)-6-[1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-2,3-dihydro-1,4-benzoxazin-4-yl]pyridine-3-carbonitrile is C=NC1CN(c2cnc(OC)c(C#N)c2)c2cc(OC3CCN(C(=O)C4CCOCC4)C3)ccc2O1.

What is the InChIKey of 2-methoxy-5-[2-(methylideneamino)-6-[1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-2,3-dihydro-1,4-benzoxazin-4-yl]pyridine-3-carbonitrile?

The InChIKey is HOPIKTCUISUWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5/c1-28-24-16-31(19-11-18(13-27)25(33-2)29-14-19)22-12-20(3-4-23(22)36-24)35-21-5-8-30(15-21)26(32)17-6-9-34-10-7-17/h3-4,11-12,14,17,21,24H,1,5-10,15-16H2,2H3.

What are the key properties of 2-methoxy-5-[2-(methylideneamino)-6-[1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-2,3-dihydro-1,4-benzoxazin-4-yl]pyridine-3-carbonitrile?

2-methoxy-5-[2-(methylideneamino)-6-[1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-2,3-dihydro-1,4-benzoxazin-4-yl]pyridine-3-carbonitrile has a molecular weight of 491.55 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-5-[2-(methylideneamino)-6-[1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-2,3-dihydro-1,4-benzoxazin-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 123147235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).