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

C26H30N4O4 — CID 135926350

IUPAC11,16-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
SMILESCCCCCn1c(O)c2ccc3c(O)n(CCCCC)c(=O)c4c5c(c(c1=O)c2c34)=NCCN=5
InChIInChI=1S/C26H30N4O4/c1-3-5-7-13-29-23(31)15-9-10-16-18-17(15)19(25(29)33)21-22(28-12-11-27-21)20(18)26(34)30(24(16)32)14-8-6-4-2/h9-10,31-32H,3-8,11-14H2,1-2H3
InChIKeyIWEYTIYGFJUNJY-UHFFFAOYSA-N
MW462.55 g/mol
LogP2.95
Rot. Bonds8

About 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

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 (PubChem CID 135926350) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11,16-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
PubChem CID135926350
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name11,16-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
SMILESCCCCCn1c(O)c2ccc3c(O)n(CCCCC)c(=O)c4c5c(c(c1=O)c2c34)=NCCN=5
InChIInChI=1S/C26H30N4O4/c1-3-5-7-13-29-23(31)15-9-10-16-18-17(15)19(25(29)33)21-22(28-12-11-27-21)20(18)26(34)30(24(16)32)14-8-6-4-2/h9-10,31-32H,3-8,11-14H2,1-2H3
InChIKeyIWEYTIYGFJUNJY-UHFFFAOYSA-N
XLogP2.95
TPSA109.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
1-hydroxy-2-pentylisoquinolin-3-one
CID 90765326
6,7-diimino-2-octylbenzo[de]isoquinoline-1,3-diol
CID 139255367
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
4,11-diamino-2-tridecylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone
CID 122535931
4,11-diamino-2-octadecylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone
CID 22008094
(2-butyl-1-hydroxy-3-oxoisoquinolin-4-yl)iminothiourea
CID 135692456
1-hexylpyrrole-2,5-diol
CID 54126791
1-nonylpyrrole-2,5-diol
CID 54200108
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
3,4-dihydroxy-7-octoxy-1-octylquinolin-2-one
CID 139718130
1-hexyl-3,4-dihydroxy-7-octoxyquinolin-2-one
CID 139718059

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCn1c(O)c2ccc3c(O)n(CCCCC)c(=O)c4c5c(c(c1=O)c2c34)=NCCN=5.
What is the InChIKey of 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?
The InChIKey is IWEYTIYGFJUNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-3-5-7-13-29-23(31)15-9-10-16-18-17(15)19(25(29)33)21-22(28-12-11-27-21)20(18)26(34)30(24(16)32)14-8-6-4-2/h9-10,31-32H,3-8,11-14H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 462.55 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135926350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).