benzyl 5-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]pentanoate

C30H37N3O4 — CID 53319412

IUPACbenzyl 5-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]pentanoate
SMILESO=C(CCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1)OCc1ccccc1
InChIInChI=1S/C30H37N3O4/c34-27(37-22-24-9-2-1-3-10-24)13-6-7-16-32-18-14-23(15-19-32)21-31-29(35)28-25-11-4-5-12-26(25)33-17-8-20-36-30(28)33/h1-5,9-12,23H,6-8,13-22H2,(H,31,35)
InChIKeyPSEAFQSENKSRPB-UHFFFAOYSA-N
MW503.64 g/mol
LogP4.78
Rot. Bonds10

About benzyl 5-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]pentanoate

benzyl 5-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]pentanoate (PubChem CID 53319412) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is benzyl 5-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]pentanoate.

Molecular Properties

Compound Namebenzyl 5-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]pentanoate
PubChem CID53319412
Molecular FormulaC30H37N3O4
Molecular Weight503.64 g/mol
Exact Mass503.28
IUPAC Namebenzyl 5-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]pentanoate
SMILESO=C(CCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1)OCc1ccccc1
InChIInChI=1S/C30H37N3O4/c34-27(37-22-24-9-2-1-3-10-24)13-6-7-16-32-18-14-23(15-19-32)21-31-29(35)28-25-11-4-5-12-26(25)33-17-8-20-36-30(28)33/h1-5,9-12,23H,6-8,13-22H2,(H,31,35)
InChIKeyPSEAFQSENKSRPB-UHFFFAOYSA-N
XLogP4.78
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 54.78
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 benzyl 5-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]pentanoate?
The IUPAC name of benzyl 5-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]pentanoate (CID 53319412) is benzyl 5-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]pentanoate.
What is the SMILES notation for benzyl 5-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]pentanoate?
The canonical SMILES for benzyl 5-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]pentanoate is O=C(CCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1)OCc1ccccc1.
What is the InChIKey of benzyl 5-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]pentanoate?
The InChIKey is PSEAFQSENKSRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O4/c34-27(37-22-24-9-2-1-3-10-24)13-6-7-16-32-18-14-23(15-19-32)21-31-29(35)28-25-11-4-5-12-26(25)33-17-8-20-36-30(28)33/h1-5,9-12,23H,6-8,13-22H2,(H,31,35).
What are the key properties of benzyl 5-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]pentanoate?
benzyl 5-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]pentanoate has a molecular weight of 503.64 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]pentanoate is sourced from PubChem (CID 53319412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).