tert-butyl 6-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]hexanoate

C28H41N3O4 — CID 50898776

IUPACtert-butyl 6-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]hexanoate
SMILESCC(C)(C)OC(=O)CCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIInChI=1S/C28H41N3O4/c1-28(2,3)35-24(32)12-5-4-8-15-30-17-13-21(14-18-30)20-29-26(33)25-22-10-6-7-11-23(22)31-16-9-19-34-27(25)31/h6-7,10-11,21H,4-5,8-9,12-20H2,1-3H3,(H,29,33)
InChIKeyOMZNSYYTKUECFZ-UHFFFAOYSA-N
MW483.65 g/mol
LogP4.77
Rot. Bonds9

About tert-butyl 6-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]hexanoate

tert-butyl 6-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]hexanoate (PubChem CID 50898776) has the molecular formula C28H41N3O4 and a molecular weight of 483.65 g/mol. Its IUPAC name is tert-butyl 6-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]hexanoate.

Molecular Properties

Compound Nametert-butyl 6-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]hexanoate
PubChem CID50898776
Molecular FormulaC28H41N3O4
Molecular Weight483.65 g/mol
Exact Mass483.31
IUPAC Nametert-butyl 6-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]hexanoate
SMILESCC(C)(C)OC(=O)CCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIInChI=1S/C28H41N3O4/c1-28(2,3)35-24(32)12-5-4-8-15-30-17-13-21(14-18-30)20-29-26(33)25-22-10-6-7-11-23(22)31-16-9-19-34-27(25)31/h6-7,10-11,21H,4-5,8-9,12-20H2,1-3H3,(H,29,33)
InChIKeyOMZNSYYTKUECFZ-UHFFFAOYSA-N
XLogP4.77
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.65
LogP ≤ 54.77
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 tert-butyl 6-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]hexanoate?
The IUPAC name of tert-butyl 6-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]hexanoate (CID 50898776) is tert-butyl 6-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]hexanoate.
What is the SMILES notation for tert-butyl 6-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]hexanoate?
The canonical SMILES for tert-butyl 6-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]hexanoate is CC(C)(C)OC(=O)CCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1.
What is the InChIKey of tert-butyl 6-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]hexanoate?
The InChIKey is OMZNSYYTKUECFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O4/c1-28(2,3)35-24(32)12-5-4-8-15-30-17-13-21(14-18-30)20-29-26(33)25-22-10-6-7-11-23(22)31-16-9-19-34-27(25)31/h6-7,10-11,21H,4-5,8-9,12-20H2,1-3H3,(H,29,33).
What are the key properties of tert-butyl 6-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]hexanoate?
tert-butyl 6-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]hexanoate has a molecular weight of 483.65 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]hexanoate is sourced from PubChem (CID 50898776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).