9-hydroxy-10-(4-pyridin-4-ylbutan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one

C20H24N4O2 — CID 69227897

IUPAC9-hydroxy-10-(4-pyridin-4-ylbutan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
SMILESCC(CCc1ccncc1)NC1CCn2c(=O)[nH]c3cccc(c32)C1O
InChIInChI=1S/C20H24N4O2/c1-13(5-6-14-7-10-21-11-8-14)22-17-9-12-24-18-15(19(17)25)3-2-4-16(18)23-20(24)26/h2-4,7-8,10-11,13,17,19,22,25H,5-6,9,12H2,1H3,(H,23,26)
InChIKeyVQLYRYVNYMQGHK-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.14
Rot. Bonds5

About 9-hydroxy-10-(4-pyridin-4-ylbutan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one

9-hydroxy-10-(4-pyridin-4-ylbutan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one (PubChem CID 69227897) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 9-hydroxy-10-(4-pyridin-4-ylbutan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one.

Molecular Properties

Compound Name9-hydroxy-10-(4-pyridin-4-ylbutan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
PubChem CID69227897
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name9-hydroxy-10-(4-pyridin-4-ylbutan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
SMILESCC(CCc1ccncc1)NC1CCn2c(=O)[nH]c3cccc(c32)C1O
InChIInChI=1S/C20H24N4O2/c1-13(5-6-14-7-10-21-11-8-14)22-17-9-12-24-18-15(19(17)25)3-2-4-16(18)23-20(24)26/h2-4,7-8,10-11,13,17,19,22,25H,5-6,9,12H2,1H3,(H,23,26)
InChIKeyVQLYRYVNYMQGHK-UHFFFAOYSA-N
XLogP2.14
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-10-(4-pyridin-4-ylbutan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The IUPAC name of 9-hydroxy-10-(4-pyridin-4-ylbutan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one (CID 69227897) is 9-hydroxy-10-(4-pyridin-4-ylbutan-2-ylamino)-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-pyridin-4-ylbutan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The canonical SMILES for 9-hydroxy-10-(4-pyridin-4-ylbutan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one is CC(CCc1ccncc1)NC1CCn2c(=O)[nH]c3cccc(c32)C1O.
What is the InChIKey of 9-hydroxy-10-(4-pyridin-4-ylbutan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The InChIKey is VQLYRYVNYMQGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-13(5-6-14-7-10-21-11-8-14)22-17-9-12-24-18-15(19(17)25)3-2-4-16(18)23-20(24)26/h2-4,7-8,10-11,13,17,19,22,25H,5-6,9,12H2,1H3,(H,23,26).
What are the key properties of 9-hydroxy-10-(4-pyridin-4-ylbutan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
9-hydroxy-10-(4-pyridin-4-ylbutan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one has a molecular weight of 352.44 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-10-(4-pyridin-4-ylbutan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one is sourced from PubChem (CID 69227897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).