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[(3S)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-ethyl-N-(2-phenylethyl)carbamate;hydrochloride

C32H48ClN3O6 — CID 158273808

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(3S)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-ethyl-N-(2-phenylethyl)carbamate;hydrochloride
SMILESCCN(CCc1ccccc1)C(=O)OC[C@@H]1CNCC(N(C(=O)c2ccc(OC)c(OCCCOC)c2)C(C)C)C1.Cl
InChIInChI=1S/C32H47N3O6.ClH/c1-6-34(16-15-25-11-8-7-9-12-25)32(37)41-23-26-19-28(22-33-21-26)35(24(2)3)31(36)27-13-14-29(39-5)30(20-27)40-18-10-17-38-4;/h7-9,11-14,20,24,26,28,33H,6,10,15-19,21-23H2,1-5H3;1H/t26-,28?;/m0./s1
InChIKeyXTKRQDYRTYOIGN-JIPBPXDQSA-N
MW606.20 g/mol
LogP5.06
Rot. Bonds15

About [(3S)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-ethyl-N-(2-phenylethyl)carbamate;hydrochloride

[(3S)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-ethyl-N-(2-phenylethyl)carbamate;hydrochloride (PubChem CID 158273808) has the molecular formula C32H48ClN3O6 and a molecular weight of 606.20 g/mol. Its IUPAC name is [(3S)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-ethyl-N-(2-phenylethyl)carbamate;hydrochloride.

Molecular Properties

Compound Name[(3S)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-ethyl-N-(2-phenylethyl)carbamate;hydrochloride
PubChem CID158273808
Molecular FormulaC32H48ClN3O6
Molecular Weight606.20 g/mol
Exact Mass605.32
IUPAC Name[(3S)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-ethyl-N-(2-phenylethyl)carbamate;hydrochloride
SMILESCCN(CCc1ccccc1)C(=O)OC[C@@H]1CNCC(N(C(=O)c2ccc(OC)c(OCCCOC)c2)C(C)C)C1.Cl
InChIInChI=1S/C32H47N3O6.ClH/c1-6-34(16-15-25-11-8-7-9-12-25)32(37)41-23-26-19-28(22-33-21-26)35(24(2)3)31(36)27-13-14-29(39-5)30(20-27)40-18-10-17-38-4;/h7-9,11-14,20,24,26,28,33H,6,10,15-19,21-23H2,1-5H3;1H/t26-,28?;/m0./s1
InChIKeyXTKRQDYRTYOIGN-JIPBPXDQSA-N
XLogP5.06
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.20
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [(3S)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-ethyl-N-(2-phenylethyl)carbamate;hydrochloride?
The IUPAC name of [(3S)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-ethyl-N-(2-phenylethyl)carbamate;hydrochloride (CID 158273808) is [(3S)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-ethyl-N-(2-phenylethyl)carbamate;hydrochloride.
What is the SMILES notation for [(3S)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-ethyl-N-(2-phenylethyl)carbamate;hydrochloride?
The canonical SMILES for [(3S)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-ethyl-N-(2-phenylethyl)carbamate;hydrochloride is CCN(CCc1ccccc1)C(=O)OC[C@@H]1CNCC(N(C(=O)c2ccc(OC)c(OCCCOC)c2)C(C)C)C1.Cl.
What is the InChIKey of [(3S)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-ethyl-N-(2-phenylethyl)carbamate;hydrochloride?
The InChIKey is XTKRQDYRTYOIGN-JIPBPXDQSA-N. The full InChI is InChI=1S/C32H47N3O6.ClH/c1-6-34(16-15-25-11-8-7-9-12-25)32(37)41-23-26-19-28(22-33-21-26)35(24(2)3)31(36)27-13-14-29(39-5)30(20-27)40-18-10-17-38-4;/h7-9,11-14,20,24,26,28,33H,6,10,15-19,21-23H2,1-5H3;1H/t26-,28?;/m0./s1.
What are the key properties of [(3S)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-ethyl-N-(2-phenylethyl)carbamate;hydrochloride?
[(3S)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-ethyl-N-(2-phenylethyl)carbamate;hydrochloride has a molecular weight of 606.20 g/mol, XLogP of 5.06, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-ethyl-N-(2-phenylethyl)carbamate;hydrochloride is sourced from PubChem (CID 158273808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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