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

C24H33N3O4 — CID 53319410

IUPACethyl 4-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]butanoate
SMILESCCOC(=O)CCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIInChI=1S/C24H33N3O4/c1-2-30-21(28)9-5-12-26-14-10-18(11-15-26)17-25-23(29)22-19-7-3-4-8-20(19)27-13-6-16-31-24(22)27/h3-4,7-8,18H,2,5-6,9-17H2,1H3,(H,25,29)
InChIKeyJIPTYBIBVZGGAY-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.21
Rot. Bonds8

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

ethyl 4-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]butanoate (PubChem CID 53319410) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is ethyl 4-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]butanoate
PubChem CID53319410
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Nameethyl 4-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]butanoate
SMILESCCOC(=O)CCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIInChI=1S/C24H33N3O4/c1-2-30-21(28)9-5-12-26-14-10-18(11-15-26)17-25-23(29)22-19-7-3-4-8-20(19)27-13-6-16-31-24(22)27/h3-4,7-8,18H,2,5-6,9-17H2,1H3,(H,25,29)
InChIKeyJIPTYBIBVZGGAY-UHFFFAOYSA-N
XLogP3.21
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]butanoate?
The IUPAC name of ethyl 4-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]butanoate (CID 53319410) is ethyl 4-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]butanoate?
The canonical SMILES for ethyl 4-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]butanoate is CCOC(=O)CCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1.
What is the InChIKey of ethyl 4-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]butanoate?
The InChIKey is JIPTYBIBVZGGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-2-30-21(28)9-5-12-26-14-10-18(11-15-26)17-25-23(29)22-19-7-3-4-8-20(19)27-13-6-16-31-24(22)27/h3-4,7-8,18H,2,5-6,9-17H2,1H3,(H,25,29).
What are the key properties of ethyl 4-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]butanoate?
ethyl 4-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]butanoate has a molecular weight of 427.55 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]butanoate is sourced from PubChem (CID 53319410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).