(5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[4-[methyl(propyl)amino]piperidin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one

C27H42N2O5 — CID 59432787

IUPAC(5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[4-[methyl(propyl)amino]piperidin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one
SMILESCCCN(C)C1CCN(C(=O)[C@H](CCCc2ccc(OCC)cc2)[C@@H]2OC(C)(C)OC2=O)CC1
InChIInChI=1S/C27H42N2O5/c1-6-17-28(5)21-15-18-29(19-16-21)25(30)23(24-26(31)34-27(3,4)33-24)10-8-9-20-11-13-22(14-12-20)32-7-2/h11-14,21,23-24H,6-10,15-19H2,1-5H3/t23-,24+/m1/s1
InChIKeyOJPYOTWRLFVQRU-RPWUZVMVSA-N
MW474.64 g/mol
LogP4.04
Rot. Bonds11

About (5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[4-[methyl(propyl)amino]piperidin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one

(5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[4-[methyl(propyl)amino]piperidin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one (PubChem CID 59432787) has the molecular formula C27H42N2O5 and a molecular weight of 474.64 g/mol. Its IUPAC name is (5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[4-[methyl(propyl)amino]piperidin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[4-[methyl(propyl)amino]piperidin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one
PubChem CID59432787
Molecular FormulaC27H42N2O5
Molecular Weight474.64 g/mol
Exact Mass474.31
IUPAC Name(5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[4-[methyl(propyl)amino]piperidin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one
SMILESCCCN(C)C1CCN(C(=O)[C@H](CCCc2ccc(OCC)cc2)[C@@H]2OC(C)(C)OC2=O)CC1
InChIInChI=1S/C27H42N2O5/c1-6-17-28(5)21-15-18-29(19-16-21)25(30)23(24-26(31)34-27(3,4)33-24)10-8-9-20-11-13-22(14-12-20)32-7-2/h11-14,21,23-24H,6-10,15-19H2,1-5H3/t23-,24+/m1/s1
InChIKeyOJPYOTWRLFVQRU-RPWUZVMVSA-N
XLogP4.04
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[4-[methyl(propyl)amino]piperidin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[4-[methyl(propyl)amino]piperidin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one?
The IUPAC name of (5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[4-[methyl(propyl)amino]piperidin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one (CID 59432787) is (5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[4-[methyl(propyl)amino]piperidin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one.
What is the SMILES notation for (5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[4-[methyl(propyl)amino]piperidin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one?
The canonical SMILES for (5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[4-[methyl(propyl)amino]piperidin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one is CCCN(C)C1CCN(C(=O)[C@H](CCCc2ccc(OCC)cc2)[C@@H]2OC(C)(C)OC2=O)CC1.
What is the InChIKey of (5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[4-[methyl(propyl)amino]piperidin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one?
The InChIKey is OJPYOTWRLFVQRU-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H42N2O5/c1-6-17-28(5)21-15-18-29(19-16-21)25(30)23(24-26(31)34-27(3,4)33-24)10-8-9-20-11-13-22(14-12-20)32-7-2/h11-14,21,23-24H,6-10,15-19H2,1-5H3/t23-,24+/m1/s1.
What are the key properties of (5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[4-[methyl(propyl)amino]piperidin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one?
(5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[4-[methyl(propyl)amino]piperidin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one has a molecular weight of 474.64 g/mol, XLogP of 4.04, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[4-[methyl(propyl)amino]piperidin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one is sourced from PubChem (CID 59432787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).