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

C28H32N2O5 — CID 118712580

IUPAC2-[4-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CN2CCC(COC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1
InChIInChI=1S/C28H32N2O5/c1-19(27(31)32)22-9-7-20(8-10-22)17-29-14-11-21(12-15-29)18-35-28(33)25-23-5-2-3-6-24(23)30-13-4-16-34-26(25)30/h2-3,5-10,19,21H,4,11-18H2,1H3,(H,31,32)
InChIKeyRPITWOWTHILVSI-UHFFFAOYSA-N
MW476.57 g/mol
LogP4.68
Rot. Bonds7

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

2-[4-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]phenyl]propanoic acid (PubChem CID 118712580) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 2-[4-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]phenyl]propanoic acid
PubChem CID118712580
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name2-[4-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CN2CCC(COC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1
InChIInChI=1S/C28H32N2O5/c1-19(27(31)32)22-9-7-20(8-10-22)17-29-14-11-21(12-15-29)18-35-28(33)25-23-5-2-3-6-24(23)30-13-4-16-34-26(25)30/h2-3,5-10,19,21H,4,11-18H2,1H3,(H,31,32)
InChIKeyRPITWOWTHILVSI-UHFFFAOYSA-N
XLogP4.68
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]phenyl]propanoic acid with MolForge

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Related Compounds

Piboserod
CID 177336
1-[2-(4-Carboxypiperidin-1-Yl)-2-Oxoethyl]-3-Cyclohexyl-2-Furan-3-Yl-1h-Indole-6-Carboxylic Acid
CID 10435195
4-(3-{4-[(S)-1-(4-Isobutyl-phenyl)-ethoxy]-benzoyl}-indol-1-yl)-butyric acid
CID 9805325
(1-butylpiperidin-4-yl)methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate
CID 9864179
N-[[1-(3-hydroxybutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide
CID 9886435
(1-butylpiperidin-4-yl)methyl 2-methoxy-1H-indole-3-carboxylate
CID 10617443
methyl 6-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]hexanoate
CID 50898777
ethyl 4-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]butanoate
CID 53319410
Piboserod hydrochloride
CID 177335
(1-Butylpiperidin-4-yl)methyl 2,3,4,5-tetrahydro-[1,3]oxazepino[3,2-a]indole-11-carboxylate
CID 10691444
(1-Butylpiperidin-4-yl)methyl 1,2-dihydro-[1,3]oxazolo[3,2-a]indole-4-carboxylate
CID 10736989
4-[2-[4-[(2-Methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]benzoic acid
CID 44628198

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]phenyl]propanoic acid (CID 118712580) is 2-[4-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CN2CCC(COC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1.
What is the InChIKey of 2-[4-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]phenyl]propanoic acid?
The InChIKey is RPITWOWTHILVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-19(27(31)32)22-9-7-20(8-10-22)17-29-14-11-21(12-15-29)18-35-28(33)25-23-5-2-3-6-24(23)30-13-4-16-34-26(25)30/h2-3,5-10,19,21H,4,11-18H2,1H3,(H,31,32).
What are the key properties of 2-[4-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]phenyl]propanoic acid?
2-[4-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]phenyl]propanoic acid has a molecular weight of 476.57 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 118712580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).