3-[2-(1-adamantyl)ethyl]pyridine-4-carboxylic acid;3-[2-(2-adamantyl)ethyl]pyridine-4-carboxylic acid;3-[2-[3-(cyclopropylmethoxy)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-methylfuran-2-yl)ethyl]pyridine-4-carboxylic acid;bis(3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid)

C125H135N9O18S2 — CID 157367422

IUPAC3-[2-(1-adamantyl)ethyl]pyridine-4-carboxylic acid;3-[2-(2-adamantyl)ethyl]pyridine-4-carboxylic acid;3-[2-[3-(cyclopropylmethoxy)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-methylfuran-2-yl)ethyl]pyridine-4-carboxylic acid;bis(3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid)
SMILESC#Cc1ccc(CCc2cnccc2C(=O)O)cc1.CN(C)c1ccc(CCc2cnccc2C(=O)O)cc1.Cc1ccc(CCc2cnccc2C(=O)O)o1.Cc1ccc(CCc2cnccc2C(=O)O)s1.Cc1ccc(CCc2cnccc2C(=O)O)s1.O=C(O)c1ccncc1CCC12CC3CC(CC(C3)C1)C2.O=C(O)c1ccncc1CCC1C2CC3CC(C2)CC1C3.O=C(O)c1ccncc1CCc1cccc(OCC2CC2)c1
InChIInChI=1S/C18H19NO3.2C18H23NO2.C16H18N2O2.C16H13NO2.C13H13NO3.2C13H13NO2S/c20-18(21)17-8-9-19-11-15(17)7-6-13-2-1-3-16(10-13)22-12-14-4-5-14;20-17(21)16-2-4-19-11-15(16)1-3-18-8-12-5-13(9-18)7-14(6-12)10-18;20-18(21)17-3-4-19-10-13(17)1-2-16-14-6-11-5-12(8-14)9-15(16)7-11;1-18(2)14-7-4-12(5-8-14)3-6-13-11-17-10-9-15(13)16(19)20;1-2-12-3-5-13(6-4-12)7-8-14-11-17-10-9-15(14)16(18)19;3*1-9-2-4-11(17-9)5-3-10-8-14-7-6-12(10)13(15)16/h1-3,8-11,14H,4-7,12H2,(H,20,21);2,4,11-14H,1,3,5-10H2,(H,20,21);3-4,10-12,14-16H,1-2,5-9H2,(H,20,21);4-5,7-11H,3,6H2,1-2H3,(H,19,20);1,3-6,9-11H,7-8H2,(H,18,19);3*2,4,6-8H,3,5H2,1H3,(H,15,16)
InChIKeyBJIVNZFOULCREK-UHFFFAOYSA-N
MW2115.63 g/mol
LogP24.58
Rot. Bonds36

About 3-[2-(1-adamantyl)ethyl]pyridine-4-carboxylic acid;3-[2-(2-adamantyl)ethyl]pyridine-4-carboxylic acid;3-[2-[3-(cyclopropylmethoxy)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-methylfuran-2-yl)ethyl]pyridine-4-carboxylic acid;bis(3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid)

3-[2-(1-adamantyl)ethyl]pyridine-4-carboxylic acid;3-[2-(2-adamantyl)ethyl]pyridine-4-carboxylic acid;3-[2-[3-(cyclopropylmethoxy)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-methylfuran-2-yl)ethyl]pyridine-4-carboxylic acid;bis(3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid) (PubChem CID 157367422) has the molecular formula C125H135N9O18S2 and a molecular weight of 2115.63 g/mol. Its IUPAC name is 3-[2-(1-adamantyl)ethyl]pyridine-4-carboxylic acid;3-[2-(2-adamantyl)ethyl]pyridine-4-carboxylic acid;3-[2-[3-(cyclopropylmethoxy)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-methylfuran-2-yl)ethyl]pyridine-4-carboxylic acid;bis(3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid).

Molecular Properties

Compound Name3-[2-(1-adamantyl)ethyl]pyridine-4-carboxylic acid;3-[2-(2-adamantyl)ethyl]pyridine-4-carboxylic acid;3-[2-[3-(cyclopropylmethoxy)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-methylfuran-2-yl)ethyl]pyridine-4-carboxylic acid;bis(3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid)
PubChem CID157367422
Molecular FormulaC125H135N9O18S2
Molecular Weight2115.63 g/mol
Exact Mass2113.94
IUPAC Name3-[2-(1-adamantyl)ethyl]pyridine-4-carboxylic acid;3-[2-(2-adamantyl)ethyl]pyridine-4-carboxylic acid;3-[2-[3-(cyclopropylmethoxy)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-methylfuran-2-yl)ethyl]pyridine-4-carboxylic acid;bis(3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid)
SMILESC#Cc1ccc(CCc2cnccc2C(=O)O)cc1.CN(C)c1ccc(CCc2cnccc2C(=O)O)cc1.Cc1ccc(CCc2cnccc2C(=O)O)o1.Cc1ccc(CCc2cnccc2C(=O)O)s1.Cc1ccc(CCc2cnccc2C(=O)O)s1.O=C(O)c1ccncc1CCC12CC3CC(CC(C3)C1)C2.O=C(O)c1ccncc1CCC1C2CC3CC(C2)CC1C3.O=C(O)c1ccncc1CCc1cccc(OCC2CC2)c1
InChIInChI=1S/C18H19NO3.2C18H23NO2.C16H18N2O2.C16H13NO2.C13H13NO3.2C13H13NO2S/c20-18(21)17-8-9-19-11-15(17)7-6-13-2-1-3-16(10-13)22-12-14-4-5-14;20-17(21)16-2-4-19-11-15(16)1-3-18-8-12-5-13(9-18)7-14(6-12)10-18;20-18(21)17-3-4-19-10-13(17)1-2-16-14-6-11-5-12(8-14)9-15(16)7-11;1-18(2)14-7-4-12(5-8-14)3-6-13-11-17-10-9-15(13)16(19)20;1-2-12-3-5-13(6-4-12)7-8-14-11-17-10-9-15(14)16(18)19;3*1-9-2-4-11(17-9)5-3-10-8-14-7-6-12(10)13(15)16/h1-3,8-11,14H,4-7,12H2,(H,20,21);2,4,11-14H,1,3,5-10H2,(H,20,21);3-4,10-12,14-16H,1-2,5-9H2,(H,20,21);4-5,7-11H,3,6H2,1-2H3,(H,19,20);1,3-6,9-11H,7-8H2,(H,18,19);3*2,4,6-8H,3,5H2,1H3,(H,15,16)
InChIKeyBJIVNZFOULCREK-UHFFFAOYSA-N
XLogP24.58
TPSA427.13 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds36
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002115.63
LogP ≤ 524.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[2-(1-adamantyl)ethyl]pyridine-4-carboxylic acid;3-[2-(2-adamantyl)ethyl]pyridine-4-carboxylic acid;3-[2-[3-(cyclopropylmethoxy)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-methylfuran-2-yl)ethyl]pyridine-4-carboxylic acid;bis(3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-adamantyl)ethyl]pyridine-4-carboxylic acid;3-[2-(2-adamantyl)ethyl]pyridine-4-carboxylic acid;3-[2-[3-(cyclopropylmethoxy)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-methylfuran-2-yl)ethyl]pyridine-4-carboxylic acid;bis(3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid)?
The IUPAC name of 3-[2-(1-adamantyl)ethyl]pyridine-4-carboxylic acid;3-[2-(2-adamantyl)ethyl]pyridine-4-carboxylic acid;3-[2-[3-(cyclopropylmethoxy)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-methylfuran-2-yl)ethyl]pyridine-4-carboxylic acid;bis(3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid) (CID 157367422) is 3-[2-(1-adamantyl)ethyl]pyridine-4-carboxylic acid;3-[2-(2-adamantyl)ethyl]pyridine-4-carboxylic acid;3-[2-[3-(cyclopropylmethoxy)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-methylfuran-2-yl)ethyl]pyridine-4-carboxylic acid;bis(3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid).
What is the SMILES notation for 3-[2-(1-adamantyl)ethyl]pyridine-4-carboxylic acid;3-[2-(2-adamantyl)ethyl]pyridine-4-carboxylic acid;3-[2-[3-(cyclopropylmethoxy)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-methylfuran-2-yl)ethyl]pyridine-4-carboxylic acid;bis(3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid)?
The canonical SMILES for 3-[2-(1-adamantyl)ethyl]pyridine-4-carboxylic acid;3-[2-(2-adamantyl)ethyl]pyridine-4-carboxylic acid;3-[2-[3-(cyclopropylmethoxy)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-methylfuran-2-yl)ethyl]pyridine-4-carboxylic acid;bis(3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid) is C#Cc1ccc(CCc2cnccc2C(=O)O)cc1.CN(C)c1ccc(CCc2cnccc2C(=O)O)cc1.Cc1ccc(CCc2cnccc2C(=O)O)o1.Cc1ccc(CCc2cnccc2C(=O)O)s1.Cc1ccc(CCc2cnccc2C(=O)O)s1.O=C(O)c1ccncc1CCC12CC3CC(CC(C3)C1)C2.O=C(O)c1ccncc1CCC1C2CC3CC(C2)CC1C3.O=C(O)c1ccncc1CCc1cccc(OCC2CC2)c1.
What is the InChIKey of 3-[2-(1-adamantyl)ethyl]pyridine-4-carboxylic acid;3-[2-(2-adamantyl)ethyl]pyridine-4-carboxylic acid;3-[2-[3-(cyclopropylmethoxy)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-methylfuran-2-yl)ethyl]pyridine-4-carboxylic acid;bis(3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid)?
The InChIKey is BJIVNZFOULCREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3.2C18H23NO2.C16H18N2O2.C16H13NO2.C13H13NO3.2C13H13NO2S/c20-18(21)17-8-9-19-11-15(17)7-6-13-2-1-3-16(10-13)22-12-14-4-5-14;20-17(21)16-2-4-19-11-15(16)1-3-18-8-12-5-13(9-18)7-14(6-12)10-18;20-18(21)17-3-4-19-10-13(17)1-2-16-14-6-11-5-12(8-14)9-15(16)7-11;1-18(2)14-7-4-12(5-8-14)3-6-13-11-17-10-9-15(13)16(19)20;1-2-12-3-5-13(6-4-12)7-8-14-11-17-10-9-15(14)16(18)19;3*1-9-2-4-11(17-9)5-3-10-8-14-7-6-12(10)13(15)16/h1-3,8-11,14H,4-7,12H2,(H,20,21);2,4,11-14H,1,3,5-10H2,(H,20,21);3-4,10-12,14-16H,1-2,5-9H2,(H,20,21);4-5,7-11H,3,6H2,1-2H3,(H,19,20);1,3-6,9-11H,7-8H2,(H,18,19);3*2,4,6-8H,3,5H2,1H3,(H,15,16).
What are the key properties of 3-[2-(1-adamantyl)ethyl]pyridine-4-carboxylic acid;3-[2-(2-adamantyl)ethyl]pyridine-4-carboxylic acid;3-[2-[3-(cyclopropylmethoxy)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-methylfuran-2-yl)ethyl]pyridine-4-carboxylic acid;bis(3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid)?
3-[2-(1-adamantyl)ethyl]pyridine-4-carboxylic acid;3-[2-(2-adamantyl)ethyl]pyridine-4-carboxylic acid;3-[2-[3-(cyclopropylmethoxy)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-methylfuran-2-yl)ethyl]pyridine-4-carboxylic acid;bis(3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid) has a molecular weight of 2115.63 g/mol, XLogP of 24.58, 36 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-adamantyl)ethyl]pyridine-4-carboxylic acid;3-[2-(2-adamantyl)ethyl]pyridine-4-carboxylic acid;3-[2-[3-(cyclopropylmethoxy)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-[4-(dimethylamino)phenyl]ethyl]pyridine-4-carboxylic acid;3-[2-(4-ethynylphenyl)ethyl]pyridine-4-carboxylic acid;3-[2-(5-methylfuran-2-yl)ethyl]pyridine-4-carboxylic acid;bis(3-[2-(5-methylthiophen-2-yl)ethyl]pyridine-4-carboxylic acid) is sourced from PubChem (CID 157367422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).