3-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid

C26H34N2O5 — CID 118712579

IUPAC3-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(OCC1CCN(CC2CCCC(C(=O)O)C2)CC1)c1c2n(c3ccccc13)CCCO2
InChIInChI=1S/C26H34N2O5/c29-25(30)20-6-3-5-19(15-20)16-27-12-9-18(10-13-27)17-33-26(31)23-21-7-1-2-8-22(21)28-11-4-14-32-24(23)28/h1-2,7-8,18-20H,3-6,9-17H2,(H,29,30)
InChIKeyOSFQBYIRERQOSH-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.18
Rot. Bonds6

About 3-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid

3-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 118712579) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is 3-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID118712579
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Name3-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(OCC1CCN(CC2CCCC(C(=O)O)C2)CC1)c1c2n(c3ccccc13)CCCO2
InChIInChI=1S/C26H34N2O5/c29-25(30)20-6-3-5-19(15-20)16-27-12-9-18(10-13-27)17-33-26(31)23-21-7-1-2-8-22(21)28-11-4-14-32-24(23)28/h1-2,7-8,18-20H,3-6,9-17H2,(H,29,30)
InChIKeyOSFQBYIRERQOSH-UHFFFAOYSA-N
XLogP4.18
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid (CID 118712579) is 3-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid is O=C(OCC1CCN(CC2CCCC(C(=O)O)C2)CC1)c1c2n(c3ccccc13)CCCO2.
What is the InChIKey of 3-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is OSFQBYIRERQOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5/c29-25(30)20-6-3-5-19(15-20)16-27-12-9-18(10-13-27)17-33-26(31)23-21-7-1-2-8-22(21)28-11-4-14-32-24(23)28/h1-2,7-8,18-20H,3-6,9-17H2,(H,29,30).
What are the key properties of 3-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid?
3-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 454.57 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118712579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).