2-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-6-[2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one

C54H62N2O8 — CID 162985137

IUPAC2-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-6-[2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one
SMILESCCc1ccc2ccccc2c1Cc1c(CC(Cc2cc[nH]c2)C(O)C2CCC(O)C(Cc3ccc(O)c(OC4CCCC4)c3)(c3cc(O)cc(CNC)c3)C2=O)ccc(O)c1OC
InChIInChI=1S/C54H62N2O8/c1-4-36-14-15-37-9-5-8-12-43(37)45(36)29-46-38(16-19-48(59)52(46)63-3)27-39(23-34-21-22-56-32-34)51(61)44-17-20-50(60)54(53(44)62,40-24-35(31-55-2)25-41(57)28-40)30-33-13-18-47(58)49(26-33)64-42-10-6-7-11-42/h5,8-9,12-16,18-19,21-22,24-26,28,32,39,42,44,50-51,55-61H,4,6-7,10-11,17,20,23,27,29-31H2,1-3H3
InChIKeyKSHTZJJMIIUFGO-UHFFFAOYSA-N
MW867.10 g/mol
LogP8.77
Rot. Bonds17

About 2-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-6-[2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one

2-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-6-[2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one (PubChem CID 162985137) has the molecular formula C54H62N2O8 and a molecular weight of 867.10 g/mol. Its IUPAC name is 2-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-6-[2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-6-[2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one
PubChem CID162985137
Molecular FormulaC54H62N2O8
Molecular Weight867.10 g/mol
Exact Mass866.45
IUPAC Name2-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-6-[2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one
SMILESCCc1ccc2ccccc2c1Cc1c(CC(Cc2cc[nH]c2)C(O)C2CCC(O)C(Cc3ccc(O)c(OC4CCCC4)c3)(c3cc(O)cc(CNC)c3)C2=O)ccc(O)c1OC
InChIInChI=1S/C54H62N2O8/c1-4-36-14-15-37-9-5-8-12-43(37)45(36)29-46-38(16-19-48(59)52(46)63-3)27-39(23-34-21-22-56-32-34)51(61)44-17-20-50(60)54(53(44)62,40-24-35(31-55-2)25-41(57)28-40)30-33-13-18-47(58)49(26-33)64-42-10-6-7-11-42/h5,8-9,12-16,18-19,21-22,24-26,28,32,39,42,44,50-51,55-61H,4,6-7,10-11,17,20,23,27,29-31H2,1-3H3
InChIKeyKSHTZJJMIIUFGO-UHFFFAOYSA-N
XLogP8.77
TPSA164.50 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.10
LogP ≤ 58.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 2-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-6-[2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,6S)-2-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-6-[(1S,2R)-2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one
CID 162985139
6-[2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one
CID 162791386
(2S,5S,6R)-2-[(1S,2R)-2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-5-hydroxy-6-[(4-hydroxy-3-methoxyphenyl)methyl]-6-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohex-3-en-1-one
CID 162792093
1-(3-cyclopentyloxy-4-hydroxyphenyl)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one
CID 162986960
1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one
CID 162912435
1-(3-cyclohexyloxy-4-hydroxyphenyl)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-7-(1H-pyrrol-3-yl)-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one
CID 163064611
6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-[4-hydroxy-3-[(2-hydroxypropylamino)methoxy]phenyl]-2-[3-hydroxy-5-[1-(methylamino)cyclohexyl]phenyl]-7-(1H-pyrrol-3-yl)heptan-3-one
CID 162797610
6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1,5-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one
CID 162791368
14-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-29-ethyl-5,11,15-trihydroxy-14-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-4-methoxy-10-(1H-pyrrol-3-ylmethyl)-19,20-dithiapentacyclo[20.7.1.03,8.012,17.026,30]triaconta-1(29),3(8),4,6,22,24,26(30),27-octaen-13-one
CID 162797455
14-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-29-ethyl-5,11,15-trihydroxy-14-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-4-methoxy-10-(1H-pyrrol-3-ylmethyl)-19,20-dithiapentacyclo[20.7.1.03,8.012,17.026,30]triaconta-1(29),3(8),4,6,22,24,26(30),27-octaen-13-one
CID 162795463
14-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-29-ethyl-5,11,15-trihydroxy-14-[3-hydroxy-5-[1-(methylamino)cyclohexyl]phenyl]-4-methoxy-10-(1H-pyrrol-3-ylmethyl)-19,20-dithiapentacyclo[20.7.1.03,8.012,17.026,30]triaconta-1(29),3(8),4,6,22,24,26(30),27-octaen-13-one
CID 162797626
5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(1H-pyrrol-3-ylmethyl)heptan-3-one
CID 163085446

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-6-[2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one?
The IUPAC name of 2-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-6-[2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one (CID 162985137) is 2-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-6-[2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one.
What is the SMILES notation for 2-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-6-[2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one?
The canonical SMILES for 2-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-6-[2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one is CCc1ccc2ccccc2c1Cc1c(CC(Cc2cc[nH]c2)C(O)C2CCC(O)C(Cc3ccc(O)c(OC4CCCC4)c3)(c3cc(O)cc(CNC)c3)C2=O)ccc(O)c1OC.
What is the InChIKey of 2-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-6-[2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one?
The InChIKey is KSHTZJJMIIUFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H62N2O8/c1-4-36-14-15-37-9-5-8-12-43(37)45(36)29-46-38(16-19-48(59)52(46)63-3)27-39(23-34-21-22-56-32-34)51(61)44-17-20-50(60)54(53(44)62,40-24-35(31-55-2)25-41(57)28-40)30-33-13-18-47(58)49(26-33)64-42-10-6-7-11-42/h5,8-9,12-16,18-19,21-22,24-26,28,32,39,42,44,50-51,55-61H,4,6-7,10-11,17,20,23,27,29-31H2,1-3H3.
What are the key properties of 2-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-6-[2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one?
2-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-6-[2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one has a molecular weight of 867.10 g/mol, XLogP of 8.77, 17 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-6-[2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one is sourced from PubChem (CID 162985137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).