16-hydroxy-5-methoxy-10,17-dipentyl-3,6,10,17-tetrazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,5,7,12(20),13,15-heptaene-4,9,11,18-tetrone

C27H28N4O6 — CID 135926294

IUPAC16-hydroxy-5-methoxy-10,17-dipentyl-3,6,10,17-tetrazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,5,7,12(20),13,15-heptaene-4,9,11,18-tetrone
SMILESCCCCCn1c(O)c2ccc3c(=O)n(CCCCC)c(=O)c4c5nc(OC)c(=O)nc5c(c1=O)c2c34
InChIInChI=1S/C27H28N4O6/c1-4-6-8-12-30-24(33)14-10-11-15-17-16(14)18(26(30)35)20-21(29-23(37-3)22(32)28-20)19(17)27(36)31(25(15)34)13-9-7-5-2/h10-11,33H,4-9,12-13H2,1-3H3
InChIKeyHKMGNRYPEGELSX-UHFFFAOYSA-N
MW504.54 g/mol
LogP3.10
Rot. Bonds9

About 16-hydroxy-5-methoxy-10,17-dipentyl-3,6,10,17-tetrazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,5,7,12(20),13,15-heptaene-4,9,11,18-tetrone

16-hydroxy-5-methoxy-10,17-dipentyl-3,6,10,17-tetrazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,5,7,12(20),13,15-heptaene-4,9,11,18-tetrone (PubChem CID 135926294) has the molecular formula C27H28N4O6 and a molecular weight of 504.54 g/mol. Its IUPAC name is 16-hydroxy-5-methoxy-10,17-dipentyl-3,6,10,17-tetrazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,5,7,12(20),13,15-heptaene-4,9,11,18-tetrone.

Molecular Properties

Compound Name16-hydroxy-5-methoxy-10,17-dipentyl-3,6,10,17-tetrazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,5,7,12(20),13,15-heptaene-4,9,11,18-tetrone
PubChem CID135926294
Molecular FormulaC27H28N4O6
Molecular Weight504.54 g/mol
Exact Mass504.20
IUPAC Name16-hydroxy-5-methoxy-10,17-dipentyl-3,6,10,17-tetrazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,5,7,12(20),13,15-heptaene-4,9,11,18-tetrone
SMILESCCCCCn1c(O)c2ccc3c(=O)n(CCCCC)c(=O)c4c5nc(OC)c(=O)nc5c(c1=O)c2c34
InChIInChI=1S/C27H28N4O6/c1-4-6-8-12-30-24(33)14-10-11-15-17-16(14)18(26(30)35)20-21(29-23(37-3)22(32)28-20)19(17)27(36)31(25(15)34)13-9-7-5-2/h10-11,33H,4-9,12-13H2,1-3H3
InChIKeyHKMGNRYPEGELSX-UHFFFAOYSA-N
XLogP3.10
TPSA133.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16-hydroxy-5-methoxy-10,17-dipentyl-3,6,10,17-tetrazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,5,7,12(20),13,15-heptaene-4,9,11,18-tetrone 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

11,16-dihydroxy-10,17-dipentyl-3,6,10,17-tetrazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,6,8(20),11,13,15-heptaene-9,18-dione
CID 135926350
1-nonylpyrrole-2,5-diol
CID 54200108
1-hexylpyrrole-2,5-diol
CID 54126791
7,18-dibutyl-17,19-dihydroxy-11,26-bis(octylimino)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),9,12,14,16,19,21,23-decaene-6,8-dione
CID 136744122
6,29-dibromo-10,22,33,45-tetra(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3,5,7,12(54),13,15(40),16,18(27),19(24),20(53),25,28,30,35,37,39(52),42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone
CID 129303744
6-dodecyl-2-[2-(6-dodecyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 122674536
6-bromo-10,22,33,45-tetra(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3,5,7,12(54),13,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone;6,29-dibromo-10,22,33,45-tetra(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3,5,7,12(54),13,15(40),16,18(27),19(24),20(53),25,28,30,35,37,39(52),42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone;10,22,33,45-tetra(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1,3,5(50),6,8(54),12,14,16,18(27),19(24),20(53),25,28(37),29,31(36),35(52),38,40,42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone
CID 162169774
1-hydroxy-2-pentylisoquinolin-3-one
CID 90765326
6,7-diimino-2-octylbenzo[de]isoquinoline-1,3-diol
CID 139255367
1-pentyl-3,5-bis(4-trimethoxysilylbutyl)-1,3,5-triazinane-2,4,6-trione
CID 157177378
19-hydroxy-11-imino-22-nitro-7,18-dioctyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,12,14,16(24),19,21,25-decaene-6,8,17-trione
CID 177477865
1-hexyl-6-hydroxy-5-[2-(4-methoxyphenyl)acetyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118774

Frequently Asked Questions

What is the IUPAC name of 16-hydroxy-5-methoxy-10,17-dipentyl-3,6,10,17-tetrazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,5,7,12(20),13,15-heptaene-4,9,11,18-tetrone?
The IUPAC name of 16-hydroxy-5-methoxy-10,17-dipentyl-3,6,10,17-tetrazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,5,7,12(20),13,15-heptaene-4,9,11,18-tetrone (CID 135926294) is 16-hydroxy-5-methoxy-10,17-dipentyl-3,6,10,17-tetrazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,5,7,12(20),13,15-heptaene-4,9,11,18-tetrone.
What is the SMILES notation for 16-hydroxy-5-methoxy-10,17-dipentyl-3,6,10,17-tetrazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,5,7,12(20),13,15-heptaene-4,9,11,18-tetrone?
The canonical SMILES for 16-hydroxy-5-methoxy-10,17-dipentyl-3,6,10,17-tetrazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,5,7,12(20),13,15-heptaene-4,9,11,18-tetrone is CCCCCn1c(O)c2ccc3c(=O)n(CCCCC)c(=O)c4c5nc(OC)c(=O)nc5c(c1=O)c2c34.
What is the InChIKey of 16-hydroxy-5-methoxy-10,17-dipentyl-3,6,10,17-tetrazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,5,7,12(20),13,15-heptaene-4,9,11,18-tetrone?
The InChIKey is HKMGNRYPEGELSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O6/c1-4-6-8-12-30-24(33)14-10-11-15-17-16(14)18(26(30)35)20-21(29-23(37-3)22(32)28-20)19(17)27(36)31(25(15)34)13-9-7-5-2/h10-11,33H,4-9,12-13H2,1-3H3.
What are the key properties of 16-hydroxy-5-methoxy-10,17-dipentyl-3,6,10,17-tetrazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,5,7,12(20),13,15-heptaene-4,9,11,18-tetrone?
16-hydroxy-5-methoxy-10,17-dipentyl-3,6,10,17-tetrazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,5,7,12(20),13,15-heptaene-4,9,11,18-tetrone has a molecular weight of 504.54 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 16-hydroxy-5-methoxy-10,17-dipentyl-3,6,10,17-tetrazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,5,7,12(20),13,15-heptaene-4,9,11,18-tetrone is sourced from PubChem (CID 135926294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).