ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-phenylmethoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate

C44H54N4O5 — CID 121294269

IUPACethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-phenylmethoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate
SMILESCCOC(=O)CC(c1ccnc(OCC2CCN(c3cc(OCc4ccccc4)ccc3C(=O)N(CC(C)(C)C)c3cccc(C)n3)CC2)c1)C1CC1
InChIInChI=1S/C44H54N4O5/c1-6-51-42(49)27-38(34-15-16-34)35-19-22-45-41(25-35)53-29-33-20-23-47(24-21-33)39-26-36(52-28-32-12-8-7-9-13-32)17-18-37(39)43(50)48(30-44(3,4)5)40-14-10-11-31(2)46-40/h7-14,17-19,22,25-26,33-34,38H,6,15-16,20-21,23-24,27-30H2,1-5H3
InChIKeyVXLZKSZLRNRSGV-UHFFFAOYSA-N
MW718.94 g/mol
LogP8.80
Rot. Bonds15

About ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-phenylmethoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate

ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-phenylmethoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate (PubChem CID 121294269) has the molecular formula C44H54N4O5 and a molecular weight of 718.94 g/mol. Its IUPAC name is ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-phenylmethoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate.

Molecular Properties

Compound Nameethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-phenylmethoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate
PubChem CID121294269
Molecular FormulaC44H54N4O5
Molecular Weight718.94 g/mol
Exact Mass718.41
IUPAC Nameethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-phenylmethoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate
SMILESCCOC(=O)CC(c1ccnc(OCC2CCN(c3cc(OCc4ccccc4)ccc3C(=O)N(CC(C)(C)C)c3cccc(C)n3)CC2)c1)C1CC1
InChIInChI=1S/C44H54N4O5/c1-6-51-42(49)27-38(34-15-16-34)35-19-22-45-41(25-35)53-29-33-20-23-47(24-21-33)39-26-36(52-28-32-12-8-7-9-13-32)17-18-37(39)43(50)48(30-44(3,4)5)40-14-10-11-31(2)46-40/h7-14,17-19,22,25-26,33-34,38H,6,15-16,20-21,23-24,27-30H2,1-5H3
InChIKeyVXLZKSZLRNRSGV-UHFFFAOYSA-N
XLogP8.80
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.94
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-phenylmethoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-phenylmethoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate?
The IUPAC name of ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-phenylmethoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate (CID 121294269) is ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-phenylmethoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate.
What is the SMILES notation for ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-phenylmethoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate?
The canonical SMILES for ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-phenylmethoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate is CCOC(=O)CC(c1ccnc(OCC2CCN(c3cc(OCc4ccccc4)ccc3C(=O)N(CC(C)(C)C)c3cccc(C)n3)CC2)c1)C1CC1.
What is the InChIKey of ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-phenylmethoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate?
The InChIKey is VXLZKSZLRNRSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N4O5/c1-6-51-42(49)27-38(34-15-16-34)35-19-22-45-41(25-35)53-29-33-20-23-47(24-21-33)39-26-36(52-28-32-12-8-7-9-13-32)17-18-37(39)43(50)48(30-44(3,4)5)40-14-10-11-31(2)46-40/h7-14,17-19,22,25-26,33-34,38H,6,15-16,20-21,23-24,27-30H2,1-5H3.
What are the key properties of ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-phenylmethoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate?
ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-phenylmethoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate has a molecular weight of 718.94 g/mol, XLogP of 8.80, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-phenylmethoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate is sourced from PubChem (CID 121294269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).