ethyl 2-[3-[(3S,4S)-3-hydroxy-4-[[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonyl)amino]methyl]piperidin-1-yl]propylamino]acetate

C24H37N3O6 — CID 58951375

IUPACethyl 2-[3-[(3S,4S)-3-hydroxy-4-[[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonyl)amino]methyl]piperidin-1-yl]propylamino]acetate
SMILESCCOC(=O)CNCCCN1CC[C@@H](CNC(=O)c2cc(C)cc3c2OCCCO3)[C@H](O)C1
InChIInChI=1S/C24H37N3O6/c1-3-31-22(29)15-25-7-4-8-27-9-6-18(20(28)16-27)14-26-24(30)19-12-17(2)13-21-23(19)33-11-5-10-32-21/h12-13,18,20,25,28H,3-11,14-16H2,1-2H3,(H,26,30)/t18-,20+/m0/s1
InChIKeyPIPVKXQKYMZZRG-AZUAARDMSA-N
MW463.58 g/mol
LogP1.11
Rot. Bonds10

About ethyl 2-[3-[(3S,4S)-3-hydroxy-4-[[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonyl)amino]methyl]piperidin-1-yl]propylamino]acetate

ethyl 2-[3-[(3S,4S)-3-hydroxy-4-[[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonyl)amino]methyl]piperidin-1-yl]propylamino]acetate (PubChem CID 58951375) has the molecular formula C24H37N3O6 and a molecular weight of 463.58 g/mol. Its IUPAC name is ethyl 2-[3-[(3S,4S)-3-hydroxy-4-[[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonyl)amino]methyl]piperidin-1-yl]propylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(3S,4S)-3-hydroxy-4-[[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonyl)amino]methyl]piperidin-1-yl]propylamino]acetate
PubChem CID58951375
Molecular FormulaC24H37N3O6
Molecular Weight463.58 g/mol
Exact Mass463.27
IUPAC Nameethyl 2-[3-[(3S,4S)-3-hydroxy-4-[[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonyl)amino]methyl]piperidin-1-yl]propylamino]acetate
SMILESCCOC(=O)CNCCCN1CC[C@@H](CNC(=O)c2cc(C)cc3c2OCCCO3)[C@H](O)C1
InChIInChI=1S/C24H37N3O6/c1-3-31-22(29)15-25-7-4-8-27-9-6-18(20(28)16-27)14-26-24(30)19-12-17(2)13-21-23(19)33-11-5-10-32-21/h12-13,18,20,25,28H,3-11,14-16H2,1-2H3,(H,26,30)/t18-,20+/m0/s1
InChIKeyPIPVKXQKYMZZRG-AZUAARDMSA-N
XLogP1.11
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 2-[3-[(3S,4S)-3-hydroxy-4-[[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonyl)amino]methyl]piperidin-1-yl]propylamino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(3S,4S)-3-hydroxy-4-[[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonyl)amino]methyl]piperidin-1-yl]propylamino]acetate?
The IUPAC name of ethyl 2-[3-[(3S,4S)-3-hydroxy-4-[[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonyl)amino]methyl]piperidin-1-yl]propylamino]acetate (CID 58951375) is ethyl 2-[3-[(3S,4S)-3-hydroxy-4-[[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonyl)amino]methyl]piperidin-1-yl]propylamino]acetate.
What is the SMILES notation for ethyl 2-[3-[(3S,4S)-3-hydroxy-4-[[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonyl)amino]methyl]piperidin-1-yl]propylamino]acetate?
The canonical SMILES for ethyl 2-[3-[(3S,4S)-3-hydroxy-4-[[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonyl)amino]methyl]piperidin-1-yl]propylamino]acetate is CCOC(=O)CNCCCN1CC[C@@H](CNC(=O)c2cc(C)cc3c2OCCCO3)[C@H](O)C1.
What is the InChIKey of ethyl 2-[3-[(3S,4S)-3-hydroxy-4-[[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonyl)amino]methyl]piperidin-1-yl]propylamino]acetate?
The InChIKey is PIPVKXQKYMZZRG-AZUAARDMSA-N. The full InChI is InChI=1S/C24H37N3O6/c1-3-31-22(29)15-25-7-4-8-27-9-6-18(20(28)16-27)14-26-24(30)19-12-17(2)13-21-23(19)33-11-5-10-32-21/h12-13,18,20,25,28H,3-11,14-16H2,1-2H3,(H,26,30)/t18-,20+/m0/s1.
What are the key properties of ethyl 2-[3-[(3S,4S)-3-hydroxy-4-[[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonyl)amino]methyl]piperidin-1-yl]propylamino]acetate?
ethyl 2-[3-[(3S,4S)-3-hydroxy-4-[[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonyl)amino]methyl]piperidin-1-yl]propylamino]acetate has a molecular weight of 463.58 g/mol, XLogP of 1.11, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(3S,4S)-3-hydroxy-4-[[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonyl)amino]methyl]piperidin-1-yl]propylamino]acetate is sourced from PubChem (CID 58951375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).