ethane;4-methylcyclohexan-1-amine;3-[3-(6-methylpyrazin-2-yl)phenyl]propanoic acid;3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid

C42H59N7O4 — CID 143631261

IUPACethane;4-methylcyclohexan-1-amine;3-[3-(6-methylpyrazin-2-yl)phenyl]propanoic acid;3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid
SMILESCC.CC1CCC(N)CC1.Cc1cncc(-c2cccc(CCC(=O)O)c2)n1.O=C(O)CCc1cccc(-c2cncc(NCC3CCNCC3)n2)c1
InChIInChI=1S/C19H24N4O2.C14H14N2O2.C7H15N.C2H6/c24-19(25)5-4-14-2-1-3-16(10-14)17-12-21-13-18(23-17)22-11-15-6-8-20-9-7-15;1-10-8-15-9-13(16-10)12-4-2-3-11(7-12)5-6-14(17)18;1-6-2-4-7(8)5-3-6;1-2/h1-3,10,12-13,15,20H,4-9,11H2,(H,22,23)(H,24,25);2-4,7-9H,5-6H2,1H3,(H,17,18);6-7H,2-5,8H2,1H3;1-2H3
InChIKeyFLXVWLFHKOLRTA-UHFFFAOYSA-N
MW725.98 g/mol
LogP7.59
Rot. Bonds11

About ethane;4-methylcyclohexan-1-amine;3-[3-(6-methylpyrazin-2-yl)phenyl]propanoic acid;3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid

ethane;4-methylcyclohexan-1-amine;3-[3-(6-methylpyrazin-2-yl)phenyl]propanoic acid;3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid (PubChem CID 143631261) has the molecular formula C42H59N7O4 and a molecular weight of 725.98 g/mol. Its IUPAC name is ethane;4-methylcyclohexan-1-amine;3-[3-(6-methylpyrazin-2-yl)phenyl]propanoic acid;3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Nameethane;4-methylcyclohexan-1-amine;3-[3-(6-methylpyrazin-2-yl)phenyl]propanoic acid;3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid
PubChem CID143631261
Molecular FormulaC42H59N7O4
Molecular Weight725.98 g/mol
Exact Mass725.46
IUPAC Nameethane;4-methylcyclohexan-1-amine;3-[3-(6-methylpyrazin-2-yl)phenyl]propanoic acid;3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid
SMILESCC.CC1CCC(N)CC1.Cc1cncc(-c2cccc(CCC(=O)O)c2)n1.O=C(O)CCc1cccc(-c2cncc(NCC3CCNCC3)n2)c1
InChIInChI=1S/C19H24N4O2.C14H14N2O2.C7H15N.C2H6/c24-19(25)5-4-14-2-1-3-16(10-14)17-12-21-13-18(23-17)22-11-15-6-8-20-9-7-15;1-10-8-15-9-13(16-10)12-4-2-3-11(7-12)5-6-14(17)18;1-6-2-4-7(8)5-3-6;1-2/h1-3,10,12-13,15,20H,4-9,11H2,(H,22,23)(H,24,25);2-4,7-9H,5-6H2,1H3,(H,17,18);6-7H,2-5,8H2,1H3;1-2H3
InChIKeyFLXVWLFHKOLRTA-UHFFFAOYSA-N
XLogP7.59
TPSA176.24 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.98
LogP ≤ 57.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze ethane;4-methylcyclohexan-1-amine;3-[3-(6-methylpyrazin-2-yl)phenyl]propanoic acid;3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid with MolForge

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Related Compounds

4-(5-{[(2'-Methylbiphenyl-2-Yl)methyl]amino}pyrazin-2-Yl)-L-Phenylalanine
CID 24894613
7-[(5,6-Diphenylpyrazin-2-yl)-methylamino]heptanoic acid
CID 18452622
(S)-2-amino-3-(4-(5-(naphthalen-2-ylmethylamino)pyrazin-2-yl)phenyl)propanoic acid
CID 24894502
(S)-2-Amino-3-(4-(5-(biphenyl-4-ylmethylamino)pyrazin-2-yl)phenyl)propanoic acid
CID 24894612
(3S)-3-[3-(1,4-dimethylimidazol-2-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 131985523
cis-4-[(4-Methyl-6-{[4-(trifluoromethyl)pyridin-2yl]amino}-2,3'-bipyridin-6'-yl)methyl]cyclohexanecarboxylic acid
CID 70982609
4-[1-[5-[4-Methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]pyridin-2-yl]ethyl]cyclohexane-1-carboxylic acid
CID 70984661
4-[1-[5-[6-[[4-(Difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-fluoroethyl]cyclohexane-1-carboxylic acid
CID 71003400
4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid
CID 119098918
2-Methyl-4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid
CID 119098924
(S)-2-amino-3-(4-(5-(cyclohexylmethylamino)pyrazin-2-yl)phenyl)propanoic acid
CID 24894403
(S)-2-amino-3-(4-(5-(4-cyanobenzylamino)pyrazin-2-yl)phenyl)propanoic acid
CID 24894405

Frequently Asked Questions

What is the IUPAC name of ethane;4-methylcyclohexan-1-amine;3-[3-(6-methylpyrazin-2-yl)phenyl]propanoic acid;3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid?
The IUPAC name of ethane;4-methylcyclohexan-1-amine;3-[3-(6-methylpyrazin-2-yl)phenyl]propanoic acid;3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid (CID 143631261) is ethane;4-methylcyclohexan-1-amine;3-[3-(6-methylpyrazin-2-yl)phenyl]propanoic acid;3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid.
What is the SMILES notation for ethane;4-methylcyclohexan-1-amine;3-[3-(6-methylpyrazin-2-yl)phenyl]propanoic acid;3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid?
The canonical SMILES for ethane;4-methylcyclohexan-1-amine;3-[3-(6-methylpyrazin-2-yl)phenyl]propanoic acid;3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid is CC.CC1CCC(N)CC1.Cc1cncc(-c2cccc(CCC(=O)O)c2)n1.O=C(O)CCc1cccc(-c2cncc(NCC3CCNCC3)n2)c1.
What is the InChIKey of ethane;4-methylcyclohexan-1-amine;3-[3-(6-methylpyrazin-2-yl)phenyl]propanoic acid;3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid?
The InChIKey is FLXVWLFHKOLRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2.C14H14N2O2.C7H15N.C2H6/c24-19(25)5-4-14-2-1-3-16(10-14)17-12-21-13-18(23-17)22-11-15-6-8-20-9-7-15;1-10-8-15-9-13(16-10)12-4-2-3-11(7-12)5-6-14(17)18;1-6-2-4-7(8)5-3-6;1-2/h1-3,10,12-13,15,20H,4-9,11H2,(H,22,23)(H,24,25);2-4,7-9H,5-6H2,1H3,(H,17,18);6-7H,2-5,8H2,1H3;1-2H3.
What are the key properties of ethane;4-methylcyclohexan-1-amine;3-[3-(6-methylpyrazin-2-yl)phenyl]propanoic acid;3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid?
ethane;4-methylcyclohexan-1-amine;3-[3-(6-methylpyrazin-2-yl)phenyl]propanoic acid;3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid has a molecular weight of 725.98 g/mol, XLogP of 7.59, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methylcyclohexan-1-amine;3-[3-(6-methylpyrazin-2-yl)phenyl]propanoic acid;3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 143631261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).