cyclopentanamine;N-cyclopentyl-2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid

C48H72N2O7 — CID 167656101

IUPACcyclopentanamine;N-cyclopentyl-2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
SMILESCCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1C(=O)NC1CCCC1.CCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1C(=O)O.NC1CCCC1
InChIInChI=1S/C24H35NO3.C19H26O4.C5H11N/c1-3-4-5-10-18-15-20(26)21(17-11-8-9-16(2)14-17)23(27)22(18)24(28)25-19-12-6-7-13-19;1-3-4-5-8-14-11-15(20)16(18(21)17(14)19(22)23)13-9-6-7-12(2)10-13;6-5-3-1-2-4-5/h14-15,17,19,26-27H,3-13H2,1-2H3,(H,25,28);10-11,13,20-21H,3-9H2,1-2H3,(H,22,23);5H,1-4,6H2
InChIKeyRGWQYEWLQKHVHD-UHFFFAOYSA-N
MW789.11 g/mol
LogP11.35
Rot. Bonds13

About cyclopentanamine;N-cyclopentyl-2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid

cyclopentanamine;N-cyclopentyl-2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid (PubChem CID 167656101) has the molecular formula C48H72N2O7 and a molecular weight of 789.11 g/mol. Its IUPAC name is cyclopentanamine;N-cyclopentyl-2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid.

Molecular Properties

Compound Namecyclopentanamine;N-cyclopentyl-2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
PubChem CID167656101
Molecular FormulaC48H72N2O7
Molecular Weight789.11 g/mol
Exact Mass788.53
IUPAC Namecyclopentanamine;N-cyclopentyl-2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
SMILESCCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1C(=O)NC1CCCC1.CCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1C(=O)O.NC1CCCC1
InChIInChI=1S/C24H35NO3.C19H26O4.C5H11N/c1-3-4-5-10-18-15-20(26)21(17-11-8-9-16(2)14-17)23(27)22(18)24(28)25-19-12-6-7-13-19;1-3-4-5-8-14-11-15(20)16(18(21)17(14)19(22)23)13-9-6-7-12(2)10-13;6-5-3-1-2-4-5/h14-15,17,19,26-27H,3-13H2,1-2H3,(H,25,28);10-11,13,20-21H,3-9H2,1-2H3,(H,22,23);5H,1-4,6H2
InChIKeyRGWQYEWLQKHVHD-UHFFFAOYSA-N
XLogP11.35
TPSA173.34 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.11
LogP ≤ 511.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
CID 167689119
methyl 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate
CID 135244511
2-(3-methylcyclohex-2-en-1-yl)-4-methylsulfonyl-5-pentylbenzene-1,3-diol
CID 155576080
4-ethenoxy-2-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
CID 155570367
2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid;[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]-(4-methylsulfonylpiperazin-1-yl)methanone;1-methylsulfonylpiperazine
CID 167639183
2-amino-N-[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylpropanamide
CID 155576141
4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 153373534
(1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]methyl]carbamate
CID 166514098
(1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate
CID 135244434
2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
CID 5315658
2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-(1H-pyrazol-5-yl)benzene-1,3-diol
CID 155575440
6-heptyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid
CID 154673207

Frequently Asked Questions

What is the IUPAC name of cyclopentanamine;N-cyclopentyl-2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid?
The IUPAC name of cyclopentanamine;N-cyclopentyl-2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid (CID 167656101) is cyclopentanamine;N-cyclopentyl-2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid.
What is the SMILES notation for cyclopentanamine;N-cyclopentyl-2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid?
The canonical SMILES for cyclopentanamine;N-cyclopentyl-2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid is CCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1C(=O)NC1CCCC1.CCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1C(=O)O.NC1CCCC1.
What is the InChIKey of cyclopentanamine;N-cyclopentyl-2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid?
The InChIKey is RGWQYEWLQKHVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO3.C19H26O4.C5H11N/c1-3-4-5-10-18-15-20(26)21(17-11-8-9-16(2)14-17)23(27)22(18)24(28)25-19-12-6-7-13-19;1-3-4-5-8-14-11-15(20)16(18(21)17(14)19(22)23)13-9-6-7-12(2)10-13;6-5-3-1-2-4-5/h14-15,17,19,26-27H,3-13H2,1-2H3,(H,25,28);10-11,13,20-21H,3-9H2,1-2H3,(H,22,23);5H,1-4,6H2.
What are the key properties of cyclopentanamine;N-cyclopentyl-2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid?
cyclopentanamine;N-cyclopentyl-2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid has a molecular weight of 789.11 g/mol, XLogP of 11.35, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentanamine;N-cyclopentyl-2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid is sourced from PubChem (CID 167656101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).