methyl 12-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]dodecanoate

C31H47N3O4 — CID 53319411

IUPACmethyl 12-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]dodecanoate
SMILESCOC(=O)CCCCCCCCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIInChI=1S/C31H47N3O4/c1-37-28(35)16-9-7-5-3-2-4-6-8-12-19-33-21-17-25(18-22-33)24-32-30(36)29-26-14-10-11-15-27(26)34-20-13-23-38-31(29)34/h10-11,14-15,25H,2-9,12-13,16-24H2,1H3,(H,32,36)
InChIKeyLSBAOGBIAIEROK-UHFFFAOYSA-N
MW525.73 g/mol
LogP5.94
Rot. Bonds15

About methyl 12-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]dodecanoate

methyl 12-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]dodecanoate (PubChem CID 53319411) has the molecular formula C31H47N3O4 and a molecular weight of 525.73 g/mol. Its IUPAC name is methyl 12-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]dodecanoate.

Molecular Properties

Compound Namemethyl 12-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]dodecanoate
PubChem CID53319411
Molecular FormulaC31H47N3O4
Molecular Weight525.73 g/mol
Exact Mass525.36
IUPAC Namemethyl 12-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]dodecanoate
SMILESCOC(=O)CCCCCCCCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIInChI=1S/C31H47N3O4/c1-37-28(35)16-9-7-5-3-2-4-6-8-12-19-33-21-17-25(18-22-33)24-32-30(36)29-26-14-10-11-15-27(26)34-20-13-23-38-31(29)34/h10-11,14-15,25H,2-9,12-13,16-24H2,1H3,(H,32,36)
InChIKeyLSBAOGBIAIEROK-UHFFFAOYSA-N
XLogP5.94
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.73
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 12-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]dodecanoate?
The IUPAC name of methyl 12-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]dodecanoate (CID 53319411) is methyl 12-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]dodecanoate.
What is the SMILES notation for methyl 12-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]dodecanoate?
The canonical SMILES for methyl 12-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]dodecanoate is COC(=O)CCCCCCCCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1.
What is the InChIKey of methyl 12-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]dodecanoate?
The InChIKey is LSBAOGBIAIEROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N3O4/c1-37-28(35)16-9-7-5-3-2-4-6-8-12-19-33-21-17-25(18-22-33)24-32-30(36)29-26-14-10-11-15-27(26)34-20-13-23-38-31(29)34/h10-11,14-15,25H,2-9,12-13,16-24H2,1H3,(H,32,36).
What are the key properties of methyl 12-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]dodecanoate?
methyl 12-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]dodecanoate has a molecular weight of 525.73 g/mol, XLogP of 5.94, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]dodecanoate is sourced from PubChem (CID 53319411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).