ethyl (3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate

C37H48N4O5 — CID 121294757

IUPACethyl (3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate
SMILESCCOC(=O)C[C@H](c1ccnc(OCC2CCN(c3cc(OC)ccc3C(=O)N(CC(C)(C)C)c3ccccn3)CC2)c1)C1CC1
InChIInChI=1S/C37H48N4O5/c1-6-45-35(42)23-31(27-10-11-27)28-14-18-39-34(21-28)46-24-26-15-19-40(20-16-26)32-22-29(44-5)12-13-30(32)36(43)41(25-37(2,3)4)33-9-7-8-17-38-33/h7-9,12-14,17-18,21-22,26-27,31H,6,10-11,15-16,19-20,23-25H2,1-5H3/t31-/m0/s1
InChIKeyATELXQICWVQCNV-HKBQPEDESA-N
MW628.81 g/mol
LogP6.92
Rot. Bonds13

About ethyl (3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate

ethyl (3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate (PubChem CID 121294757) has the molecular formula C37H48N4O5 and a molecular weight of 628.81 g/mol. Its IUPAC name is ethyl (3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate
PubChem CID121294757
Molecular FormulaC37H48N4O5
Molecular Weight628.81 g/mol
Exact Mass628.36
IUPAC Nameethyl (3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate
SMILESCCOC(=O)C[C@H](c1ccnc(OCC2CCN(c3cc(OC)ccc3C(=O)N(CC(C)(C)C)c3ccccn3)CC2)c1)C1CC1
InChIInChI=1S/C37H48N4O5/c1-6-45-35(42)23-31(27-10-11-27)28-14-18-39-34(21-28)46-24-26-15-19-40(20-16-26)32-22-29(44-5)12-13-30(32)36(43)41(25-37(2,3)4)33-9-7-8-17-38-33/h7-9,12-14,17-18,21-22,26-27,31H,6,10-11,15-16,19-20,23-25H2,1-5H3/t31-/m0/s1
InChIKeyATELXQICWVQCNV-HKBQPEDESA-N
XLogP6.92
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.81
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate?
The IUPAC name of ethyl (3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate (CID 121294757) is ethyl (3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate.
What is the SMILES notation for ethyl (3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate?
The canonical SMILES for ethyl (3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate is CCOC(=O)C[C@H](c1ccnc(OCC2CCN(c3cc(OC)ccc3C(=O)N(CC(C)(C)C)c3ccccn3)CC2)c1)C1CC1.
What is the InChIKey of ethyl (3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate?
The InChIKey is ATELXQICWVQCNV-HKBQPEDESA-N. The full InChI is InChI=1S/C37H48N4O5/c1-6-45-35(42)23-31(27-10-11-27)28-14-18-39-34(21-28)46-24-26-15-19-40(20-16-26)32-22-29(44-5)12-13-30(32)36(43)41(25-37(2,3)4)33-9-7-8-17-38-33/h7-9,12-14,17-18,21-22,26-27,31H,6,10-11,15-16,19-20,23-25H2,1-5H3/t31-/m0/s1.
What are the key properties of ethyl (3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate?
ethyl (3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate has a molecular weight of 628.81 g/mol, XLogP of 6.92, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate is sourced from PubChem (CID 121294757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).