2-methoxy-5-[6-[2-[1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-3-yl]ethenoxy]-2,3-dihydro-1,4-benzoxazin-4-yl]pyridine-3-carbonitrile

C28H35N5O3 — CID 123654918

IUPAC2-methoxy-5-[6-[2-[1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-3-yl]ethenoxy]-2,3-dihydro-1,4-benzoxazin-4-yl]pyridine-3-carbonitrile
SMILESCOc1ncc(N2CCOc3ccc(OC=CC4CCN(CC5CCN(C)CC5)C4)cc32)cc1C#N
InChIInChI=1S/C28H35N5O3/c1-31-9-5-21(6-10-31)19-32-11-7-22(20-32)8-13-35-25-3-4-27-26(16-25)33(12-14-36-27)24-15-23(17-29)28(34-2)30-18-24/h3-4,8,13,15-16,18,21-22H,5-7,9-12,14,19-20H2,1-2H3
InChIKeyLTACSFXXGYRKEQ-UHFFFAOYSA-N
MW489.62 g/mol
LogP4.05
Rot. Bonds7

About 2-methoxy-5-[6-[2-[1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-3-yl]ethenoxy]-2,3-dihydro-1,4-benzoxazin-4-yl]pyridine-3-carbonitrile

2-methoxy-5-[6-[2-[1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-3-yl]ethenoxy]-2,3-dihydro-1,4-benzoxazin-4-yl]pyridine-3-carbonitrile (PubChem CID 123654918) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is 2-methoxy-5-[6-[2-[1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-3-yl]ethenoxy]-2,3-dihydro-1,4-benzoxazin-4-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-methoxy-5-[6-[2-[1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-3-yl]ethenoxy]-2,3-dihydro-1,4-benzoxazin-4-yl]pyridine-3-carbonitrile
PubChem CID123654918
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC Name2-methoxy-5-[6-[2-[1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-3-yl]ethenoxy]-2,3-dihydro-1,4-benzoxazin-4-yl]pyridine-3-carbonitrile
SMILESCOc1ncc(N2CCOc3ccc(OC=CC4CCN(CC5CCN(C)CC5)C4)cc32)cc1C#N
InChIInChI=1S/C28H35N5O3/c1-31-9-5-21(6-10-31)19-32-11-7-22(20-32)8-13-35-25-3-4-27-26(16-25)33(12-14-36-27)24-15-23(17-29)28(34-2)30-18-24/h3-4,8,13,15-16,18,21-22H,5-7,9-12,14,19-20H2,1-2H3
InChIKeyLTACSFXXGYRKEQ-UHFFFAOYSA-N
XLogP4.05
TPSA74.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[6-[2-[1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-3-yl]ethenoxy]-2,3-dihydro-1,4-benzoxazin-4-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-methoxy-5-[6-[2-[1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-3-yl]ethenoxy]-2,3-dihydro-1,4-benzoxazin-4-yl]pyridine-3-carbonitrile (CID 123654918) is 2-methoxy-5-[6-[2-[1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-3-yl]ethenoxy]-2,3-dihydro-1,4-benzoxazin-4-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-methoxy-5-[6-[2-[1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-3-yl]ethenoxy]-2,3-dihydro-1,4-benzoxazin-4-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-methoxy-5-[6-[2-[1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-3-yl]ethenoxy]-2,3-dihydro-1,4-benzoxazin-4-yl]pyridine-3-carbonitrile is COc1ncc(N2CCOc3ccc(OC=CC4CCN(CC5CCN(C)CC5)C4)cc32)cc1C#N.
What is the InChIKey of 2-methoxy-5-[6-[2-[1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-3-yl]ethenoxy]-2,3-dihydro-1,4-benzoxazin-4-yl]pyridine-3-carbonitrile?
The InChIKey is LTACSFXXGYRKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-31-9-5-21(6-10-31)19-32-11-7-22(20-32)8-13-35-25-3-4-27-26(16-25)33(12-14-36-27)24-15-23(17-29)28(34-2)30-18-24/h3-4,8,13,15-16,18,21-22H,5-7,9-12,14,19-20H2,1-2H3.
What are the key properties of 2-methoxy-5-[6-[2-[1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-3-yl]ethenoxy]-2,3-dihydro-1,4-benzoxazin-4-yl]pyridine-3-carbonitrile?
2-methoxy-5-[6-[2-[1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-3-yl]ethenoxy]-2,3-dihydro-1,4-benzoxazin-4-yl]pyridine-3-carbonitrile has a molecular weight of 489.62 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[6-[2-[1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-3-yl]ethenoxy]-2,3-dihydro-1,4-benzoxazin-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 123654918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).