4-(2,2,4-trimethyl-9-pyrrolidin-1-yl-12aH-pyrido[3,2-b]phenoxazin-1-yl)butanoic acid

C26H31N3O3 — CID 59120251

IUPAC4-(2,2,4-trimethyl-9-pyrrolidin-1-yl-12aH-pyrido[3,2-b]phenoxazin-1-yl)butanoic acid
SMILESCC1=CC(C)(C)N(CCCC(=O)O)C2C=C3Oc4cc(N5CCCC5)ccc4N=C3C=C12
InChIInChI=1S/C26H31N3O3/c1-17-16-26(2,3)29(12-6-7-25(30)31)22-15-24-21(14-19(17)22)27-20-9-8-18(13-23(20)32-24)28-10-4-5-11-28/h8-9,13-16,22H,4-7,10-12H2,1-3H3,(H,30,31)
InChIKeyXKGYNOBJDURRQE-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.85
Rot. Bonds5

About 4-(2,2,4-trimethyl-9-pyrrolidin-1-yl-12aH-pyrido[3,2-b]phenoxazin-1-yl)butanoic acid

4-(2,2,4-trimethyl-9-pyrrolidin-1-yl-12aH-pyrido[3,2-b]phenoxazin-1-yl)butanoic acid (PubChem CID 59120251) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 4-(2,2,4-trimethyl-9-pyrrolidin-1-yl-12aH-pyrido[3,2-b]phenoxazin-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(2,2,4-trimethyl-9-pyrrolidin-1-yl-12aH-pyrido[3,2-b]phenoxazin-1-yl)butanoic acid
PubChem CID59120251
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name4-(2,2,4-trimethyl-9-pyrrolidin-1-yl-12aH-pyrido[3,2-b]phenoxazin-1-yl)butanoic acid
SMILESCC1=CC(C)(C)N(CCCC(=O)O)C2C=C3Oc4cc(N5CCCC5)ccc4N=C3C=C12
InChIInChI=1S/C26H31N3O3/c1-17-16-26(2,3)29(12-6-7-25(30)31)22-15-24-21(14-19(17)22)27-20-9-8-18(13-23(20)32-24)28-10-4-5-11-28/h8-9,13-16,22H,4-7,10-12H2,1-3H3,(H,30,31)
InChIKeyXKGYNOBJDURRQE-UHFFFAOYSA-N
XLogP4.85
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(2,2,4-trimethyl-9-pyrrolidin-1-yl-12aH-pyrido[3,2-b]phenoxazin-1-yl)butanoic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,4-trimethyl-9-pyrrolidin-1-yl-12aH-pyrido[3,2-b]phenoxazin-1-yl)butanoic acid?
The IUPAC name of 4-(2,2,4-trimethyl-9-pyrrolidin-1-yl-12aH-pyrido[3,2-b]phenoxazin-1-yl)butanoic acid (CID 59120251) is 4-(2,2,4-trimethyl-9-pyrrolidin-1-yl-12aH-pyrido[3,2-b]phenoxazin-1-yl)butanoic acid.
What is the SMILES notation for 4-(2,2,4-trimethyl-9-pyrrolidin-1-yl-12aH-pyrido[3,2-b]phenoxazin-1-yl)butanoic acid?
The canonical SMILES for 4-(2,2,4-trimethyl-9-pyrrolidin-1-yl-12aH-pyrido[3,2-b]phenoxazin-1-yl)butanoic acid is CC1=CC(C)(C)N(CCCC(=O)O)C2C=C3Oc4cc(N5CCCC5)ccc4N=C3C=C12.
What is the InChIKey of 4-(2,2,4-trimethyl-9-pyrrolidin-1-yl-12aH-pyrido[3,2-b]phenoxazin-1-yl)butanoic acid?
The InChIKey is XKGYNOBJDURRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-17-16-26(2,3)29(12-6-7-25(30)31)22-15-24-21(14-19(17)22)27-20-9-8-18(13-23(20)32-24)28-10-4-5-11-28/h8-9,13-16,22H,4-7,10-12H2,1-3H3,(H,30,31).
What are the key properties of 4-(2,2,4-trimethyl-9-pyrrolidin-1-yl-12aH-pyrido[3,2-b]phenoxazin-1-yl)butanoic acid?
4-(2,2,4-trimethyl-9-pyrrolidin-1-yl-12aH-pyrido[3,2-b]phenoxazin-1-yl)butanoic acid has a molecular weight of 433.55 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,4-trimethyl-9-pyrrolidin-1-yl-12aH-pyrido[3,2-b]phenoxazin-1-yl)butanoic acid is sourced from PubChem (CID 59120251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).