1-[[3-[[3-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-3,7,14-triazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-7-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol

C33H47N5O6 — CID 177196180

IUPAC1-[[3-[[3-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-3,7,14-triazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-7-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol
SMILESCc1cc(CNC(O)CO)c(O)c(CN2CCCN(Cc3cc(C)cc(CNC(O)CO)c3O)Cc3cccc(n3)CC2)c1
InChIInChI=1S/C33H47N5O6/c1-22-11-24(15-34-30(41)20-39)32(43)26(13-22)17-37-8-4-9-38(19-29-6-3-5-28(36-29)7-10-37)18-27-14-23(2)12-25(33(27)44)16-35-31(42)21-40/h3,5-6,11-14,30-31,34-35,39-44H,4,7-10,15-21H2,1-2H3
InChIKeyNWJMSFJCVDPOCQ-UHFFFAOYSA-N
MW609.77 g/mol
LogP1.36
Rot. Bonds12

About 1-[[3-[[3-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-3,7,14-triazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-7-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol

1-[[3-[[3-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-3,7,14-triazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-7-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol (PubChem CID 177196180) has the molecular formula C33H47N5O6 and a molecular weight of 609.77 g/mol. Its IUPAC name is 1-[[3-[[3-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-3,7,14-triazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-7-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol.

Molecular Properties

Compound Name1-[[3-[[3-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-3,7,14-triazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-7-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol
PubChem CID177196180
Molecular FormulaC33H47N5O6
Molecular Weight609.77 g/mol
Exact Mass609.35
IUPAC Name1-[[3-[[3-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-3,7,14-triazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-7-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol
SMILESCc1cc(CNC(O)CO)c(O)c(CN2CCCN(Cc3cc(C)cc(CNC(O)CO)c3O)Cc3cccc(n3)CC2)c1
InChIInChI=1S/C33H47N5O6/c1-22-11-24(15-34-30(41)20-39)32(43)26(13-22)17-37-8-4-9-38(19-29-6-3-5-28(36-29)7-10-37)18-27-14-23(2)12-25(33(27)44)16-35-31(42)21-40/h3,5-6,11-14,30-31,34-35,39-44H,4,7-10,15-21H2,1-2H3
InChIKeyNWJMSFJCVDPOCQ-UHFFFAOYSA-N
XLogP1.36
TPSA164.81 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500609.77
LogP ≤ 51.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[[3-[[3-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-3,7,14-triazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-7-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol with MolForge

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Related Compounds

1-[[3-[[7-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-3,7,13-triazabicyclo[7.3.1]trideca-1(13),9,11-trien-3-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol
CID 177196152
1-[[3-[[9-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-4,9,16-triazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-4-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol
CID 177196161
6-[[2-hydroxy-3-[[3-[[2-hydroxy-5-methyl-3-[(2,3,4,5,6-pentahydroxyhexylamino)methyl]phenyl]methyl]-3,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl]methyl]-5-methylphenyl]methylamino]hexane-1,2,3,4,5-pentol
CID 177196120
1-[[3-[[4-benzyl-7-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxyphenyl]methylamino]ethane-1,2-diol
CID 177057650
2-(aminomethyl)-6-[[8-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4,8,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-4-yl]methyl]-4-methylphenol
CID 177196181
1-[[3-[[4-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol
CID 170744109
N-(1,3-dihydroxypropan-2-yl)-3-[[7-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-3,7,13-triazabicyclo[7.3.1]trideca-1(13),9,11-trien-3-yl]methyl]-2-hydroxy-5-methylbenzamide
CID 177196150
2-[[3-[[3-[[3-(carboxymethylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-3,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl]methyl]-2-hydroxy-5-methylbenzoyl]amino]acetic acid
CID 177196156
2,4-dimethyl-6-[[6,14,17-tris[(2-hydroxy-3,5-dimethylphenyl)methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]methyl]phenol
CID 10509811
2-[[3-[[5-benzyl-9-[[3-[(1,3-dihydroxypropan-2-ylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,5,9-triazacyclododec-1-yl]methyl]-2-hydroxyphenyl]methylamino]propane-1,3-diol
CID 170744095
N-[3-[[1-[[3-(2,3-dihydroxypropanoylamino)-2-hydroxy-5-methylphenyl]methyl]-4-[[2-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-5-methylphenyl]methyl]-1,4,8-triazacycloundec-8-yl]methyl]-2-hydroxy-5-methylphenyl]-3-hydroxy-2-(hydroxymethyl)propanamide
CID 176756015
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,6-dimethylphenol
CID 71944660

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[3-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-3,7,14-triazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-7-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol?
The IUPAC name of 1-[[3-[[3-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-3,7,14-triazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-7-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol (CID 177196180) is 1-[[3-[[3-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-3,7,14-triazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-7-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol.
What is the SMILES notation for 1-[[3-[[3-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-3,7,14-triazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-7-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol?
The canonical SMILES for 1-[[3-[[3-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-3,7,14-triazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-7-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol is Cc1cc(CNC(O)CO)c(O)c(CN2CCCN(Cc3cc(C)cc(CNC(O)CO)c3O)Cc3cccc(n3)CC2)c1.
What is the InChIKey of 1-[[3-[[3-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-3,7,14-triazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-7-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol?
The InChIKey is NWJMSFJCVDPOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N5O6/c1-22-11-24(15-34-30(41)20-39)32(43)26(13-22)17-37-8-4-9-38(19-29-6-3-5-28(36-29)7-10-37)18-27-14-23(2)12-25(33(27)44)16-35-31(42)21-40/h3,5-6,11-14,30-31,34-35,39-44H,4,7-10,15-21H2,1-2H3.
What are the key properties of 1-[[3-[[3-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-3,7,14-triazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-7-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol?
1-[[3-[[3-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-3,7,14-triazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-7-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol has a molecular weight of 609.77 g/mol, XLogP of 1.36, 12 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[3-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-3,7,14-triazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-7-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol is sourced from PubChem (CID 177196180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).