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

C29H43N3O4 — CID 53317702

IUPACmethyl 10-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]decanoate
SMILESCOC(=O)CCCCCCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIInChI=1S/C29H43N3O4/c1-35-26(33)14-7-5-3-2-4-6-10-17-31-19-15-23(16-20-31)22-30-28(34)27-24-12-8-9-13-25(24)32-18-11-21-36-29(27)32/h8-9,12-13,23H,2-7,10-11,14-22H2,1H3,(H,30,34)
InChIKeySUFGGMJIRAJBTI-UHFFFAOYSA-N
MW497.68 g/mol
LogP5.16
Rot. Bonds13

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

methyl 10-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]decanoate (PubChem CID 53317702) has the molecular formula C29H43N3O4 and a molecular weight of 497.68 g/mol. Its IUPAC name is methyl 10-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]decanoate.

Molecular Properties

Compound Namemethyl 10-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]decanoate
PubChem CID53317702
Molecular FormulaC29H43N3O4
Molecular Weight497.68 g/mol
Exact Mass497.33
IUPAC Namemethyl 10-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]decanoate
SMILESCOC(=O)CCCCCCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIInChI=1S/C29H43N3O4/c1-35-26(33)14-7-5-3-2-4-6-10-17-31-19-15-23(16-20-31)22-30-28(34)27-24-12-8-9-13-25(24)32-18-11-21-36-29(27)32/h8-9,12-13,23H,2-7,10-11,14-22H2,1H3,(H,30,34)
InChIKeySUFGGMJIRAJBTI-UHFFFAOYSA-N
XLogP5.16
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 55.16
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 10-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]decanoate?
The IUPAC name of methyl 10-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]decanoate (CID 53317702) is methyl 10-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]decanoate.
What is the SMILES notation for methyl 10-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]decanoate?
The canonical SMILES for methyl 10-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]decanoate is COC(=O)CCCCCCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1.
What is the InChIKey of methyl 10-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]decanoate?
The InChIKey is SUFGGMJIRAJBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O4/c1-35-26(33)14-7-5-3-2-4-6-10-17-31-19-15-23(16-20-31)22-30-28(34)27-24-12-8-9-13-25(24)32-18-11-21-36-29(27)32/h8-9,12-13,23H,2-7,10-11,14-22H2,1H3,(H,30,34).
What are the key properties of methyl 10-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]decanoate?
methyl 10-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]decanoate has a molecular weight of 497.68 g/mol, XLogP of 5.16, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]decanoate is sourced from PubChem (CID 53317702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).