9-hydroxy-10-[[4-(1H-indol-3-yl)-4-methylpentan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one

C25H30N4O2 — CID 69230337

IUPAC9-hydroxy-10-[[4-(1H-indol-3-yl)-4-methylpentan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
SMILESCC(CC(C)(C)c1c[nH]c2ccccc12)NC1CCn2c(=O)[nH]c3cccc(c32)C1O
InChIInChI=1S/C25H30N4O2/c1-15(13-25(2,3)18-14-26-19-9-5-4-7-16(18)19)27-21-11-12-29-22-17(23(21)30)8-6-10-20(22)28-24(29)31/h4-10,14-15,21,23,26-27,30H,11-13H2,1-3H3,(H,28,31)
InChIKeyZQMZVQHXYWVZDK-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.96
Rot. Bonds5

About 9-hydroxy-10-[[4-(1H-indol-3-yl)-4-methylpentan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one

9-hydroxy-10-[[4-(1H-indol-3-yl)-4-methylpentan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one (PubChem CID 69230337) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 9-hydroxy-10-[[4-(1H-indol-3-yl)-4-methylpentan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one.

Molecular Properties

Compound Name9-hydroxy-10-[[4-(1H-indol-3-yl)-4-methylpentan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
PubChem CID69230337
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name9-hydroxy-10-[[4-(1H-indol-3-yl)-4-methylpentan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
SMILESCC(CC(C)(C)c1c[nH]c2ccccc12)NC1CCn2c(=O)[nH]c3cccc(c32)C1O
InChIInChI=1S/C25H30N4O2/c1-15(13-25(2,3)18-14-26-19-9-5-4-7-16(18)19)27-21-11-12-29-22-17(23(21)30)8-6-10-20(22)28-24(29)31/h4-10,14-15,21,23,26-27,30H,11-13H2,1-3H3,(H,28,31)
InChIKeyZQMZVQHXYWVZDK-UHFFFAOYSA-N
XLogP3.96
TPSA85.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 9-hydroxy-10-[[4-(1H-indol-3-yl)-4-methylpentan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one with MolForge

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Related Compounds

(9R,10R)-9-hydroxy-10-[[(2R)-pentan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 59827850
10-[4-(5-fluoro-1H-indol-3-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 69231454
(9R,10R)-9-hydroxy-10-[[(2R)-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)butan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 69229213
(9R,10R)-10-[[(2R)-4-(4-aminophenyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 59755820
9-hydroxy-10-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 69310000
10-[4-(2-chloro-3-hydroxyphenyl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 67020135
9-hydroxy-10-[4-(1,3-thiazol-5-yl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 69228812
(9R,10R)-9-hydroxy-10-[[(2R)-4-(1,3-thiazol-5-yl)butan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 24959083
(9R,10R)-10-[4-(2,3-dihydro-1-benzofuran-5-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 59755832
cis-(1S,2R)-N-[(2S)-4-(1H-indol-3-yl)-4-methylpentan-2-yl]-2-methoxycyclopentan-1-amine
CID 124724954
(9R,10R)-9-hydroxy-10-[1-(6-oxo-1H-pyridin-2-yl)pentan-3-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 71096050
(9R,10R)-10-[1-(2-amino-3-pyridinyl)pentan-3-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 71095893

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-10-[[4-(1H-indol-3-yl)-4-methylpentan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The IUPAC name of 9-hydroxy-10-[[4-(1H-indol-3-yl)-4-methylpentan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one (CID 69230337) is 9-hydroxy-10-[[4-(1H-indol-3-yl)-4-methylpentan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one.
What is the SMILES notation for 9-hydroxy-10-[[4-(1H-indol-3-yl)-4-methylpentan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The canonical SMILES for 9-hydroxy-10-[[4-(1H-indol-3-yl)-4-methylpentan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one is CC(CC(C)(C)c1c[nH]c2ccccc12)NC1CCn2c(=O)[nH]c3cccc(c32)C1O.
What is the InChIKey of 9-hydroxy-10-[[4-(1H-indol-3-yl)-4-methylpentan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The InChIKey is ZQMZVQHXYWVZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-15(13-25(2,3)18-14-26-19-9-5-4-7-16(18)19)27-21-11-12-29-22-17(23(21)30)8-6-10-20(22)28-24(29)31/h4-10,14-15,21,23,26-27,30H,11-13H2,1-3H3,(H,28,31).
What are the key properties of 9-hydroxy-10-[[4-(1H-indol-3-yl)-4-methylpentan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
9-hydroxy-10-[[4-(1H-indol-3-yl)-4-methylpentan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one has a molecular weight of 418.54 g/mol, XLogP of 3.96, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-10-[[4-(1H-indol-3-yl)-4-methylpentan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one is sourced from PubChem (CID 69230337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).