3-cyclopropyl-3-[2-[[1-[2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid;3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[[2-methylpropanoyl-(6-methyl-2-pyridinyl)amino]methyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid

C70H93N7O10 — CID 146314469

IUPAC3-cyclopropyl-3-[2-[[1-[2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid;3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[[2-methylpropanoyl-(6-methyl-2-pyridinyl)amino]methyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
SMILESCOc1ccc(C2CCN(C(=O)CC(C)(C)C)CC2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1.COc1ccc(CN(C(=O)C(C)C)c2cccc(C)n2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1
InChIInChI=1S/C35H44N4O5.C35H49N3O5/c1-23(2)35(42)39(32-7-5-6-24(3)37-32)21-28-10-11-29(43-4)19-31(28)38-16-13-25(14-17-38)22-44-33-18-27(12-15-36-33)30(20-34(40)41)26-8-9-26;1-35(2,3)22-33(39)38-17-12-26(13-18-38)29-8-7-28(42-4)20-31(29)37-15-10-24(11-16-37)23-43-32-19-27(9-14-36-32)30(21-34(40)41)25-5-6-25/h5-7,10-12,15,18-19,23,25-26,30H,8-9,13-14,16-17,20-22H2,1-4H3,(H,40,41);7-9,14,19-20,24-26,30H,5-6,10-13,15-18,21-23H2,1-4H3,(H,40,41)
InChIKeyQTYFRCRGOBTLDM-UHFFFAOYSA-N
MW1192.55 g/mol
LogP12.74
Rot. Bonds24

About 3-cyclopropyl-3-[2-[[1-[2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid;3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[[2-methylpropanoyl-(6-methyl-2-pyridinyl)amino]methyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid

3-cyclopropyl-3-[2-[[1-[2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid;3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[[2-methylpropanoyl-(6-methyl-2-pyridinyl)amino]methyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid (PubChem CID 146314469) has the molecular formula C70H93N7O10 and a molecular weight of 1192.55 g/mol. Its IUPAC name is 3-cyclopropyl-3-[2-[[1-[2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid;3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[[2-methylpropanoyl-(6-methyl-2-pyridinyl)amino]methyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[2-[[1-[2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid;3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[[2-methylpropanoyl-(6-methyl-2-pyridinyl)amino]methyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
PubChem CID146314469
Molecular FormulaC70H93N7O10
Molecular Weight1192.55 g/mol
Exact Mass1191.70
IUPAC Name3-cyclopropyl-3-[2-[[1-[2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid;3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[[2-methylpropanoyl-(6-methyl-2-pyridinyl)amino]methyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
SMILESCOc1ccc(C2CCN(C(=O)CC(C)(C)C)CC2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1.COc1ccc(CN(C(=O)C(C)C)c2cccc(C)n2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1
InChIInChI=1S/C35H44N4O5.C35H49N3O5/c1-23(2)35(42)39(32-7-5-6-24(3)37-32)21-28-10-11-29(43-4)19-31(28)38-16-13-25(14-17-38)22-44-33-18-27(12-15-36-33)30(20-34(40)41)26-8-9-26;1-35(2,3)22-33(39)38-17-12-26(13-18-38)29-8-7-28(42-4)20-31(29)37-15-10-24(11-16-37)23-43-32-19-27(9-14-36-32)30(21-34(40)41)25-5-6-25/h5-7,10-12,15,18-19,23,25-26,30H,8-9,13-14,16-17,20-22H2,1-4H3,(H,40,41);7-9,14,19-20,24-26,30H,5-6,10-13,15-18,21-23H2,1-4H3,(H,40,41)
InChIKeyQTYFRCRGOBTLDM-UHFFFAOYSA-N
XLogP12.74
TPSA197.29 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001192.55
LogP ≤ 512.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 3-cyclopropyl-3-[2-[[1-[2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid;3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[[2-methylpropanoyl-(6-methyl-2-pyridinyl)amino]methyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[2-[[1-[2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid;3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[[2-methylpropanoyl-(6-methyl-2-pyridinyl)amino]methyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[2-[[1-[2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid;3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[[2-methylpropanoyl-(6-methyl-2-pyridinyl)amino]methyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid (CID 146314469) is 3-cyclopropyl-3-[2-[[1-[2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid;3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[[2-methylpropanoyl-(6-methyl-2-pyridinyl)amino]methyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[2-[[1-[2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid;3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[[2-methylpropanoyl-(6-methyl-2-pyridinyl)amino]methyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[2-[[1-[2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid;3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[[2-methylpropanoyl-(6-methyl-2-pyridinyl)amino]methyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid is COc1ccc(C2CCN(C(=O)CC(C)(C)C)CC2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1.COc1ccc(CN(C(=O)C(C)C)c2cccc(C)n2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1.
What is the InChIKey of 3-cyclopropyl-3-[2-[[1-[2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid;3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[[2-methylpropanoyl-(6-methyl-2-pyridinyl)amino]methyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The InChIKey is QTYFRCRGOBTLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O5.C35H49N3O5/c1-23(2)35(42)39(32-7-5-6-24(3)37-32)21-28-10-11-29(43-4)19-31(28)38-16-13-25(14-17-38)22-44-33-18-27(12-15-36-33)30(20-34(40)41)26-8-9-26;1-35(2,3)22-33(39)38-17-12-26(13-18-38)29-8-7-28(42-4)20-31(29)37-15-10-24(11-16-37)23-43-32-19-27(9-14-36-32)30(21-34(40)41)25-5-6-25/h5-7,10-12,15,18-19,23,25-26,30H,8-9,13-14,16-17,20-22H2,1-4H3,(H,40,41);7-9,14,19-20,24-26,30H,5-6,10-13,15-18,21-23H2,1-4H3,(H,40,41).
What are the key properties of 3-cyclopropyl-3-[2-[[1-[2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid;3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[[2-methylpropanoyl-(6-methyl-2-pyridinyl)amino]methyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
3-cyclopropyl-3-[2-[[1-[2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid;3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[[2-methylpropanoyl-(6-methyl-2-pyridinyl)amino]methyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid has a molecular weight of 1192.55 g/mol, XLogP of 12.74, 24 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[2-[[1-[2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid;3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[[2-methylpropanoyl-(6-methyl-2-pyridinyl)amino]methyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid is sourced from PubChem (CID 146314469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).