10-benzyl-4-[(4-hydroxyphenyl)methyl]-5,13-dimethyl-7-(2-methylpropyl)-2,5,8,11,14-pentazabicyclo[14.4.0]icosa-1(20),16,18-triene-3,6,9,12,15-pentone

C35H41N5O6 — CID 56674416

IUPAC10-benzyl-4-[(4-hydroxyphenyl)methyl]-5,13-dimethyl-7-(2-methylpropyl)-2,5,8,11,14-pentazabicyclo[14.4.0]icosa-1(20),16,18-triene-3,6,9,12,15-pentone
SMILESCC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)C(C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)N(C)C1=O
InChIInChI=1S/C35H41N5O6/c1-21(2)18-29-35(46)40(4)30(20-24-14-16-25(41)17-15-24)34(45)37-27-13-9-8-12-26(27)32(43)36-22(3)31(42)38-28(33(44)39-29)19-23-10-6-5-7-11-23/h5-17,21-22,28-30,41H,18-20H2,1-4H3,(H,36,43)(H,37,45)(H,38,42)(H,39,44)
InChIKeyWBLLMCDBMQQWEY-UHFFFAOYSA-N
MW627.74 g/mol
LogP2.79
Rot. Bonds6

About 10-benzyl-4-[(4-hydroxyphenyl)methyl]-5,13-dimethyl-7-(2-methylpropyl)-2,5,8,11,14-pentazabicyclo[14.4.0]icosa-1(20),16,18-triene-3,6,9,12,15-pentone

10-benzyl-4-[(4-hydroxyphenyl)methyl]-5,13-dimethyl-7-(2-methylpropyl)-2,5,8,11,14-pentazabicyclo[14.4.0]icosa-1(20),16,18-triene-3,6,9,12,15-pentone (PubChem CID 56674416) has the molecular formula C35H41N5O6 and a molecular weight of 627.74 g/mol. Its IUPAC name is 10-benzyl-4-[(4-hydroxyphenyl)methyl]-5,13-dimethyl-7-(2-methylpropyl)-2,5,8,11,14-pentazabicyclo[14.4.0]icosa-1(20),16,18-triene-3,6,9,12,15-pentone.

Molecular Properties

Compound Name10-benzyl-4-[(4-hydroxyphenyl)methyl]-5,13-dimethyl-7-(2-methylpropyl)-2,5,8,11,14-pentazabicyclo[14.4.0]icosa-1(20),16,18-triene-3,6,9,12,15-pentone
PubChem CID56674416
Molecular FormulaC35H41N5O6
Molecular Weight627.74 g/mol
Exact Mass627.31
IUPAC Name10-benzyl-4-[(4-hydroxyphenyl)methyl]-5,13-dimethyl-7-(2-methylpropyl)-2,5,8,11,14-pentazabicyclo[14.4.0]icosa-1(20),16,18-triene-3,6,9,12,15-pentone
SMILESCC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)C(C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)N(C)C1=O
InChIInChI=1S/C35H41N5O6/c1-21(2)18-29-35(46)40(4)30(20-24-14-16-25(41)17-15-24)34(45)37-27-13-9-8-12-26(27)32(43)36-22(3)31(42)38-28(33(44)39-29)19-23-10-6-5-7-11-23/h5-17,21-22,28-30,41H,18-20H2,1-4H3,(H,36,43)(H,37,45)(H,38,42)(H,39,44)
InChIKeyWBLLMCDBMQQWEY-UHFFFAOYSA-N
XLogP2.79
TPSA156.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.74
LogP ≤ 52.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 10-benzyl-4-[(4-hydroxyphenyl)methyl]-5,13-dimethyl-7-(2-methylpropyl)-2,5,8,11,14-pentazabicyclo[14.4.0]icosa-1(20),16,18-triene-3,6,9,12,15-pentone with MolForge

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Related Compounds

(7S,10R,13R,16S)-10-benzyl-9,13-dimethyl-16-(2-methylpropyl)-3,9,12,15,18-pentazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-triene-2,8,11,14,17-pentone
CID 177446429
(3S,6S,9S,12S,15S)-3-benzyl-9-methyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 24778037
(3S,6S,9R,12S,15S,18R)-3,6,9,12,15,18-hexabenzyl-1,10-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 10855003
(1S,7S,10S,13S,19S,22S,25S,28S)-22-[(4-hydroxyphenyl)methyl]-10,13-dimethyl-25,28-bis(2-methylpropyl)-3,9,12,15,21,24,27,30-octazatetracyclo[28.3.0.03,7.015,19]tritriacontane-2,8,11,14,20,23,26,29-octone
CID 102476189
(4S,10S,13S,16S,19S,22R)-22-butan-2-yl-10-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-13-methyl-2,8,11,14,17,20,23-heptazatricyclo[23.4.0.04,8]nonacosa-1(29),25,27-triene-3,9,12,15,18,21,24-heptone
CID 139586550
10,22-di(butan-2-yl)-16-(1-hydroxyethyl)-19-[(4-hydroxyphenyl)methyl]-13-methyl-2,8,11,14,17,20,23-heptazatricyclo[23.4.0.04,8]nonacosa-1(29),25,27-triene-3,9,12,15,18,21,24-heptone
CID 78128187
(3R,6R,9R,12R,15R)-12-benzyl-1,7-dimethyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 11284974
(3S,6S,9S,12S,15S)-12-benzyl-1-methyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 11444787
(3R,6R,9R,12R,15R)-12-benzyl-1-methyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 11353895
(3S,6S,12S,15S,21S,24S,27S,30S)-3,24,27-tribenzyl-21-methyl-12-(2-methylpropyl)-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone
CID 25058996
(3S,6S,9R,12S,15R,18S,21S,24S,27R,30S,33R,36S)-3,21-bis(3-aminopropyl)-15,33-dibenzyl-9,27-bis[(4-hydroxyphenyl)methyl]-12,30-dimethyl-18,36-bis(2-methylpropyl)-6,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
CID 53320685
(3S,6S,9S,12S,18S,21S)-6,9,12-tribenzyl-10,15,15,19-tetramethyl-3,18-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 11480010

Frequently Asked Questions

What is the IUPAC name of 10-benzyl-4-[(4-hydroxyphenyl)methyl]-5,13-dimethyl-7-(2-methylpropyl)-2,5,8,11,14-pentazabicyclo[14.4.0]icosa-1(20),16,18-triene-3,6,9,12,15-pentone?
The IUPAC name of 10-benzyl-4-[(4-hydroxyphenyl)methyl]-5,13-dimethyl-7-(2-methylpropyl)-2,5,8,11,14-pentazabicyclo[14.4.0]icosa-1(20),16,18-triene-3,6,9,12,15-pentone (CID 56674416) is 10-benzyl-4-[(4-hydroxyphenyl)methyl]-5,13-dimethyl-7-(2-methylpropyl)-2,5,8,11,14-pentazabicyclo[14.4.0]icosa-1(20),16,18-triene-3,6,9,12,15-pentone.
What is the SMILES notation for 10-benzyl-4-[(4-hydroxyphenyl)methyl]-5,13-dimethyl-7-(2-methylpropyl)-2,5,8,11,14-pentazabicyclo[14.4.0]icosa-1(20),16,18-triene-3,6,9,12,15-pentone?
The canonical SMILES for 10-benzyl-4-[(4-hydroxyphenyl)methyl]-5,13-dimethyl-7-(2-methylpropyl)-2,5,8,11,14-pentazabicyclo[14.4.0]icosa-1(20),16,18-triene-3,6,9,12,15-pentone is CC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)C(C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)N(C)C1=O.
What is the InChIKey of 10-benzyl-4-[(4-hydroxyphenyl)methyl]-5,13-dimethyl-7-(2-methylpropyl)-2,5,8,11,14-pentazabicyclo[14.4.0]icosa-1(20),16,18-triene-3,6,9,12,15-pentone?
The InChIKey is WBLLMCDBMQQWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O6/c1-21(2)18-29-35(46)40(4)30(20-24-14-16-25(41)17-15-24)34(45)37-27-13-9-8-12-26(27)32(43)36-22(3)31(42)38-28(33(44)39-29)19-23-10-6-5-7-11-23/h5-17,21-22,28-30,41H,18-20H2,1-4H3,(H,36,43)(H,37,45)(H,38,42)(H,39,44).
What are the key properties of 10-benzyl-4-[(4-hydroxyphenyl)methyl]-5,13-dimethyl-7-(2-methylpropyl)-2,5,8,11,14-pentazabicyclo[14.4.0]icosa-1(20),16,18-triene-3,6,9,12,15-pentone?
10-benzyl-4-[(4-hydroxyphenyl)methyl]-5,13-dimethyl-7-(2-methylpropyl)-2,5,8,11,14-pentazabicyclo[14.4.0]icosa-1(20),16,18-triene-3,6,9,12,15-pentone has a molecular weight of 627.74 g/mol, XLogP of 2.79, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-benzyl-4-[(4-hydroxyphenyl)methyl]-5,13-dimethyl-7-(2-methylpropyl)-2,5,8,11,14-pentazabicyclo[14.4.0]icosa-1(20),16,18-triene-3,6,9,12,15-pentone is sourced from PubChem (CID 56674416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).