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

C29H35N3O4 — CID 53325605

IUPACbenzyl 4-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]butanoate
SMILESO=C(CCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1)OCc1ccccc1
InChIInChI=1S/C29H35N3O4/c33-26(36-21-23-8-2-1-3-9-23)12-6-15-31-17-13-22(14-18-31)20-30-28(34)27-24-10-4-5-11-25(24)32-16-7-19-35-29(27)32/h1-5,8-11,22H,6-7,12-21H2,(H,30,34)
InChIKeyWRISMULCHVRNTL-UHFFFAOYSA-N
MW489.62 g/mol
LogP4.39
Rot. Bonds9

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

benzyl 4-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]butanoate (PubChem CID 53325605) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is benzyl 4-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]butanoate.

Molecular Properties

Compound Namebenzyl 4-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]butanoate
PubChem CID53325605
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Namebenzyl 4-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]butanoate
SMILESO=C(CCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1)OCc1ccccc1
InChIInChI=1S/C29H35N3O4/c33-26(36-21-23-8-2-1-3-9-23)12-6-15-31-17-13-22(14-18-31)20-30-28(34)27-24-10-4-5-11-25(24)32-16-7-19-35-29(27)32/h1-5,8-11,22H,6-7,12-21H2,(H,30,34)
InChIKeyWRISMULCHVRNTL-UHFFFAOYSA-N
XLogP4.39
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]butanoate?
The IUPAC name of benzyl 4-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]butanoate (CID 53325605) is benzyl 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 benzyl 4-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]butanoate?
The canonical SMILES for benzyl 4-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]butanoate is O=C(CCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1)OCc1ccccc1.
What is the InChIKey of benzyl 4-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]butanoate?
The InChIKey is WRISMULCHVRNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4/c33-26(36-21-23-8-2-1-3-9-23)12-6-15-31-17-13-22(14-18-31)20-30-28(34)27-24-10-4-5-11-25(24)32-16-7-19-35-29(27)32/h1-5,8-11,22H,6-7,12-21H2,(H,30,34).
What are the key properties of benzyl 4-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]butanoate?
benzyl 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 489.62 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 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 53325605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).