2-[2-[[(5aR,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]methyl]-4-tert-butylphenoxy]acetic acid

C24H36N2O4 — CID 110148136

IUPAC2-[2-[[(5aR,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]methyl]-4-tert-butylphenoxy]acetic acid
SMILESCC(=O)N1CC[C@@H]2[C@H](CCCCN2Cc2cc(C(C)(C)C)ccc2OCC(=O)O)C1
InChIInChI=1S/C24H36N2O4/c1-17(27)25-12-10-21-18(14-25)7-5-6-11-26(21)15-19-13-20(24(2,3)4)8-9-22(19)30-16-23(28)29/h8-9,13,18,21H,5-7,10-12,14-16H2,1-4H3,(H,28,29)/t18-,21-/m1/s1
InChIKeyQHOIHSUFJRAXKA-WIYYLYMNSA-N
MW416.56 g/mol
LogP3.67
Rot. Bonds5

About 2-[2-[[(5aR,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]methyl]-4-tert-butylphenoxy]acetic acid

2-[2-[[(5aR,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]methyl]-4-tert-butylphenoxy]acetic acid (PubChem CID 110148136) has the molecular formula C24H36N2O4 and a molecular weight of 416.56 g/mol. Its IUPAC name is 2-[2-[[(5aR,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]methyl]-4-tert-butylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[(5aR,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]methyl]-4-tert-butylphenoxy]acetic acid
PubChem CID110148136
Molecular FormulaC24H36N2O4
Molecular Weight416.56 g/mol
Exact Mass416.27
IUPAC Name2-[2-[[(5aR,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]methyl]-4-tert-butylphenoxy]acetic acid
SMILESCC(=O)N1CC[C@@H]2[C@H](CCCCN2Cc2cc(C(C)(C)C)ccc2OCC(=O)O)C1
InChIInChI=1S/C24H36N2O4/c1-17(27)25-12-10-21-18(14-25)7-5-6-11-26(21)15-19-13-20(24(2,3)4)8-9-22(19)30-16-23(28)29/h8-9,13,18,21H,5-7,10-12,14-16H2,1-4H3,(H,28,29)/t18-,21-/m1/s1
InChIKeyQHOIHSUFJRAXKA-WIYYLYMNSA-N
XLogP3.67
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-[[(5aR,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]methyl]-4-tert-butylphenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(5aR,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]methyl]-4-tert-butylphenoxy]acetic acid?
The IUPAC name of 2-[2-[[(5aR,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]methyl]-4-tert-butylphenoxy]acetic acid (CID 110148136) is 2-[2-[[(5aR,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]methyl]-4-tert-butylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[(5aR,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]methyl]-4-tert-butylphenoxy]acetic acid?
The canonical SMILES for 2-[2-[[(5aR,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]methyl]-4-tert-butylphenoxy]acetic acid is CC(=O)N1CC[C@@H]2[C@H](CCCCN2Cc2cc(C(C)(C)C)ccc2OCC(=O)O)C1.
What is the InChIKey of 2-[2-[[(5aR,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]methyl]-4-tert-butylphenoxy]acetic acid?
The InChIKey is QHOIHSUFJRAXKA-WIYYLYMNSA-N. The full InChI is InChI=1S/C24H36N2O4/c1-17(27)25-12-10-21-18(14-25)7-5-6-11-26(21)15-19-13-20(24(2,3)4)8-9-22(19)30-16-23(28)29/h8-9,13,18,21H,5-7,10-12,14-16H2,1-4H3,(H,28,29)/t18-,21-/m1/s1.
What are the key properties of 2-[2-[[(5aR,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]methyl]-4-tert-butylphenoxy]acetic acid?
2-[2-[[(5aR,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]methyl]-4-tert-butylphenoxy]acetic acid has a molecular weight of 416.56 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(5aR,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]methyl]-4-tert-butylphenoxy]acetic acid is sourced from PubChem (CID 110148136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).