1-[2-hydroxy-3-[3-(2-hydroxy-2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-5-[1-[6-(4-hydroxy-3-methoxyphenyl)-4-oxohex-2-enyl]cyclopentyl]phenyl]-2-methylguanidine

C36H52N4O7 — CID 162840867

IUPAC1-[2-hydroxy-3-[3-(2-hydroxy-2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-5-[1-[6-(4-hydroxy-3-methoxyphenyl)-4-oxohex-2-enyl]cyclopentyl]phenyl]-2-methylguanidine
SMILESC/N=C(\N)Nc1cc(C2(CC=CC(=O)CCc3ccc(O)c(OC)c3)CCCC2)cc(OC2(CNC)CCC(CC(O)OC)C2)c1O
InChIInChI=1S/C36H52N4O7/c1-38-23-36(17-13-25(22-36)19-32(43)46-4)47-31-21-26(20-28(33(31)44)40-34(37)39-2)35(14-5-6-15-35)16-7-8-27(41)11-9-24-10-12-29(42)30(18-24)45-3/h7-8,10,12,18,20-21,25,32,38,42-44H,5-6,9,11,13-17,19,22-23H2,1-4H3,(H3,37,39,40)
InChIKeyKKNALLCYGAOTEY-UHFFFAOYSA-N
MW652.83 g/mol
LogP4.91
Rot. Bonds16

About 1-[2-hydroxy-3-[3-(2-hydroxy-2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-5-[1-[6-(4-hydroxy-3-methoxyphenyl)-4-oxohex-2-enyl]cyclopentyl]phenyl]-2-methylguanidine

1-[2-hydroxy-3-[3-(2-hydroxy-2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-5-[1-[6-(4-hydroxy-3-methoxyphenyl)-4-oxohex-2-enyl]cyclopentyl]phenyl]-2-methylguanidine (PubChem CID 162840867) has the molecular formula C36H52N4O7 and a molecular weight of 652.83 g/mol. Its IUPAC name is 1-[2-hydroxy-3-[3-(2-hydroxy-2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-5-[1-[6-(4-hydroxy-3-methoxyphenyl)-4-oxohex-2-enyl]cyclopentyl]phenyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-hydroxy-3-[3-(2-hydroxy-2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-5-[1-[6-(4-hydroxy-3-methoxyphenyl)-4-oxohex-2-enyl]cyclopentyl]phenyl]-2-methylguanidine
PubChem CID162840867
Molecular FormulaC36H52N4O7
Molecular Weight652.83 g/mol
Exact Mass652.38
IUPAC Name1-[2-hydroxy-3-[3-(2-hydroxy-2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-5-[1-[6-(4-hydroxy-3-methoxyphenyl)-4-oxohex-2-enyl]cyclopentyl]phenyl]-2-methylguanidine
SMILESC/N=C(\N)Nc1cc(C2(CC=CC(=O)CCc3ccc(O)c(OC)c3)CCCC2)cc(OC2(CNC)CCC(CC(O)OC)C2)c1O
InChIInChI=1S/C36H52N4O7/c1-38-23-36(17-13-25(22-36)19-32(43)46-4)47-31-21-26(20-28(33(31)44)40-34(37)39-2)35(14-5-6-15-35)16-7-8-27(41)11-9-24-10-12-29(42)30(18-24)45-3/h7-8,10,12,18,20-21,25,32,38,42-44H,5-6,9,11,13-17,19,22-23H2,1-4H3,(H3,37,39,40)
InChIKeyKKNALLCYGAOTEY-UHFFFAOYSA-N
XLogP4.91
TPSA167.89 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.83
LogP ≤ 54.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-hydroxy-5-[1-[(E)-6-(4-hydroxy-3-methoxyphenyl)-4-oxohex-2-enyl]cyclopentyl]-3-[(1S,3S)-3-[2-[[[(2S)-2-hydroxypropyl]amino]methoxy]ethyl]-1-(methylaminomethyl)cyclopentyl]oxyphenyl]-2-methylguanidine
CID 163099600
3-[3-[2-hydroxy-5-[7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-3-[(N'-methylcarbamimidoyl)amino]phenoxy]-3-(methylaminomethyl)cyclopentyl]propanoic acid
CID 162919689
1-[2-hydroxy-5-[(2S)-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-2-pentylhept-3-enyl]-3-[(1S,3R)-3-(2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxyphenyl]-2-methylguanidine
CID 162836463
1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-[1-(methylaminomethyl)cyclopentyl]oxyphenyl]hept-4-en-3-one
CID 162839670
1-[(1R,13S,14S)-14-[(2R)-2-hydroxy-2-methoxyethyl]-5-[7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-1-(methylaminomethyl)-2,9-dioxatricyclo[11.2.1.03,8]hexadeca-3,5,7-trien-10-yn-7-yl]-2-methylguanidine
CID 162877748
(7S,11R)-20-hydroxy-21-[(1S,3S)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-17-methyliminospiro[13,14-dithia-16,18-diazatricyclo[17.3.1.07,11]tricosa-1(23),4,19,21-tetraene-2,1'-cyclopentane]-6-one
CID 163086190
1-[2-hydroxy-5-[(2S)-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-2-pentylhept-3-enyl]-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine
CID 162838189
(4E,7S,8S,11S,14R)-22-hydroxy-23-[(1R,3S)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-19-methyliminospiro[15,16-dithia-18,20-diazatetracyclo[19.3.1.07,11.08,14]pentacosa-1(25),4,12,21,23-pentaene-2,1'-cyclopentane]-6-one
CID 163075990
(4E,7R,11S)-19-hydroxy-20-[(1R,3R)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one
CID 163101158
1-[5-[2-(3-ethyl-5-oxopentyl)-7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-2-hydroxy-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine
CID 163084718
(2S,6R,9S,10S,11E,14R,18S)-9-butyl-26-hydroxy-27-[(1R,3S)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-14-[(4-hydroxy-3-methoxyphenyl)methyl]-23-methylimino-22,24-diazapentacyclo[23.3.1.02,6.02,10.014,18]nonacosa-1(29),11,25,27-tetraen-20-yn-13-one
CID 162891692
1-[2-hydroxy-5-[(2S,3R,7S)-2-[(E)-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-1-enyl]-3,7-dimethyl-9-(methylamino)nonyl]-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine
CID 162828248

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-[3-(2-hydroxy-2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-5-[1-[6-(4-hydroxy-3-methoxyphenyl)-4-oxohex-2-enyl]cyclopentyl]phenyl]-2-methylguanidine?
The IUPAC name of 1-[2-hydroxy-3-[3-(2-hydroxy-2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-5-[1-[6-(4-hydroxy-3-methoxyphenyl)-4-oxohex-2-enyl]cyclopentyl]phenyl]-2-methylguanidine (CID 162840867) is 1-[2-hydroxy-3-[3-(2-hydroxy-2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-5-[1-[6-(4-hydroxy-3-methoxyphenyl)-4-oxohex-2-enyl]cyclopentyl]phenyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-hydroxy-3-[3-(2-hydroxy-2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-5-[1-[6-(4-hydroxy-3-methoxyphenyl)-4-oxohex-2-enyl]cyclopentyl]phenyl]-2-methylguanidine?
The canonical SMILES for 1-[2-hydroxy-3-[3-(2-hydroxy-2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-5-[1-[6-(4-hydroxy-3-methoxyphenyl)-4-oxohex-2-enyl]cyclopentyl]phenyl]-2-methylguanidine is C/N=C(\N)Nc1cc(C2(CC=CC(=O)CCc3ccc(O)c(OC)c3)CCCC2)cc(OC2(CNC)CCC(CC(O)OC)C2)c1O.
What is the InChIKey of 1-[2-hydroxy-3-[3-(2-hydroxy-2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-5-[1-[6-(4-hydroxy-3-methoxyphenyl)-4-oxohex-2-enyl]cyclopentyl]phenyl]-2-methylguanidine?
The InChIKey is KKNALLCYGAOTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N4O7/c1-38-23-36(17-13-25(22-36)19-32(43)46-4)47-31-21-26(20-28(33(31)44)40-34(37)39-2)35(14-5-6-15-35)16-7-8-27(41)11-9-24-10-12-29(42)30(18-24)45-3/h7-8,10,12,18,20-21,25,32,38,42-44H,5-6,9,11,13-17,19,22-23H2,1-4H3,(H3,37,39,40).
What are the key properties of 1-[2-hydroxy-3-[3-(2-hydroxy-2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-5-[1-[6-(4-hydroxy-3-methoxyphenyl)-4-oxohex-2-enyl]cyclopentyl]phenyl]-2-methylguanidine?
1-[2-hydroxy-3-[3-(2-hydroxy-2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-5-[1-[6-(4-hydroxy-3-methoxyphenyl)-4-oxohex-2-enyl]cyclopentyl]phenyl]-2-methylguanidine has a molecular weight of 652.83 g/mol, XLogP of 4.91, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-[3-(2-hydroxy-2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-5-[1-[6-(4-hydroxy-3-methoxyphenyl)-4-oxohex-2-enyl]cyclopentyl]phenyl]-2-methylguanidine is sourced from PubChem (CID 162840867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).