(13E)-17-(4-aminocyclohexyl)oxy-19-chloro-8-methyl-3,7-diazatricyclo[14.4.0.05,10]icosa-1(16),5(10),8,13,17,19-hexaene-2,6-dione

C25H30ClN3O3 — CID 86345389

IUPAC(13E)-17-(4-aminocyclohexyl)oxy-19-chloro-8-methyl-3,7-diazatricyclo[14.4.0.05,10]icosa-1(16),5(10),8,13,17,19-hexaene-2,6-dione
SMILESCc1cc2c(c(=O)[nH]1)CNC(=O)c1cc(Cl)cc(OC3CCC(N)CC3)c1C/C=C/CC2
InChIInChI=1S/C25H30ClN3O3/c1-15-11-16-5-3-2-4-6-20-21(24(30)28-14-22(16)25(31)29-15)12-17(26)13-23(20)32-19-9-7-18(27)8-10-19/h2,4,11-13,18-19H,3,5-10,14,27H2,1H3,(H,28,30)(H,29,31)/b4-2+
InChIKeyUGABIBYFHYMJLY-DUXPYHPUSA-N
MW455.99 g/mol
LogP3.96
Rot. Bonds2

About (13E)-17-(4-aminocyclohexyl)oxy-19-chloro-8-methyl-3,7-diazatricyclo[14.4.0.05,10]icosa-1(16),5(10),8,13,17,19-hexaene-2,6-dione

(13E)-17-(4-aminocyclohexyl)oxy-19-chloro-8-methyl-3,7-diazatricyclo[14.4.0.05,10]icosa-1(16),5(10),8,13,17,19-hexaene-2,6-dione (PubChem CID 86345389) has the molecular formula C25H30ClN3O3 and a molecular weight of 455.99 g/mol. Its IUPAC name is (13E)-17-(4-aminocyclohexyl)oxy-19-chloro-8-methyl-3,7-diazatricyclo[14.4.0.05,10]icosa-1(16),5(10),8,13,17,19-hexaene-2,6-dione.

Molecular Properties

Compound Name(13E)-17-(4-aminocyclohexyl)oxy-19-chloro-8-methyl-3,7-diazatricyclo[14.4.0.05,10]icosa-1(16),5(10),8,13,17,19-hexaene-2,6-dione
PubChem CID86345389
Molecular FormulaC25H30ClN3O3
Molecular Weight455.99 g/mol
Exact Mass455.20
IUPAC Name(13E)-17-(4-aminocyclohexyl)oxy-19-chloro-8-methyl-3,7-diazatricyclo[14.4.0.05,10]icosa-1(16),5(10),8,13,17,19-hexaene-2,6-dione
SMILESCc1cc2c(c(=O)[nH]1)CNC(=O)c1cc(Cl)cc(OC3CCC(N)CC3)c1C/C=C/CC2
InChIInChI=1S/C25H30ClN3O3/c1-15-11-16-5-3-2-4-6-20-21(24(30)28-14-22(16)25(31)29-15)12-17(26)13-23(20)32-19-9-7-18(27)8-10-19/h2,4,11-13,18-19H,3,5-10,14,27H2,1H3,(H,28,30)(H,29,31)/b4-2+
InChIKeyUGABIBYFHYMJLY-DUXPYHPUSA-N
XLogP3.96
TPSA97.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (13E)-17-(4-aminocyclohexyl)oxy-19-chloro-8-methyl-3,7-diazatricyclo[14.4.0.05,10]icosa-1(16),5(10),8,13,17,19-hexaene-2,6-dione?
The IUPAC name of (13E)-17-(4-aminocyclohexyl)oxy-19-chloro-8-methyl-3,7-diazatricyclo[14.4.0.05,10]icosa-1(16),5(10),8,13,17,19-hexaene-2,6-dione (CID 86345389) is (13E)-17-(4-aminocyclohexyl)oxy-19-chloro-8-methyl-3,7-diazatricyclo[14.4.0.05,10]icosa-1(16),5(10),8,13,17,19-hexaene-2,6-dione.
What is the SMILES notation for (13E)-17-(4-aminocyclohexyl)oxy-19-chloro-8-methyl-3,7-diazatricyclo[14.4.0.05,10]icosa-1(16),5(10),8,13,17,19-hexaene-2,6-dione?
The canonical SMILES for (13E)-17-(4-aminocyclohexyl)oxy-19-chloro-8-methyl-3,7-diazatricyclo[14.4.0.05,10]icosa-1(16),5(10),8,13,17,19-hexaene-2,6-dione is Cc1cc2c(c(=O)[nH]1)CNC(=O)c1cc(Cl)cc(OC3CCC(N)CC3)c1C/C=C/CC2.
What is the InChIKey of (13E)-17-(4-aminocyclohexyl)oxy-19-chloro-8-methyl-3,7-diazatricyclo[14.4.0.05,10]icosa-1(16),5(10),8,13,17,19-hexaene-2,6-dione?
The InChIKey is UGABIBYFHYMJLY-DUXPYHPUSA-N. The full InChI is InChI=1S/C25H30ClN3O3/c1-15-11-16-5-3-2-4-6-20-21(24(30)28-14-22(16)25(31)29-15)12-17(26)13-23(20)32-19-9-7-18(27)8-10-19/h2,4,11-13,18-19H,3,5-10,14,27H2,1H3,(H,28,30)(H,29,31)/b4-2+.
What are the key properties of (13E)-17-(4-aminocyclohexyl)oxy-19-chloro-8-methyl-3,7-diazatricyclo[14.4.0.05,10]icosa-1(16),5(10),8,13,17,19-hexaene-2,6-dione?
(13E)-17-(4-aminocyclohexyl)oxy-19-chloro-8-methyl-3,7-diazatricyclo[14.4.0.05,10]icosa-1(16),5(10),8,13,17,19-hexaene-2,6-dione has a molecular weight of 455.99 g/mol, XLogP of 3.96, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13E)-17-(4-aminocyclohexyl)oxy-19-chloro-8-methyl-3,7-diazatricyclo[14.4.0.05,10]icosa-1(16),5(10),8,13,17,19-hexaene-2,6-dione is sourced from PubChem (CID 86345389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).