(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

C21H26N4O3 — CID 71096050

IUPAC(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
SMILESCCC(CCc1cccc(=O)[nH]1)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O
InChIInChI=1S/C21H26N4O3/c1-2-13(9-10-14-5-3-8-18(26)23-14)22-17-11-12-25-19-15(20(17)27)6-4-7-16(19)24-21(25)28/h3-8,13,17,20,22,27H,2,9-12H2,1H3,(H,23,26)(H,24,28)/t13?,17-,20-/m1/s1
InChIKeyIJLJQZRTQHVLCP-UNHSHWACSA-N
MW382.46 g/mol
LogP1.82
Rot. Bonds6

About (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

(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 (PubChem CID 71096050) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71096050
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name(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
SMILESCCC(CCc1cccc(=O)[nH]1)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O
InChIInChI=1S/C21H26N4O3/c1-2-13(9-10-14-5-3-8-18(26)23-14)22-17-11-12-25-19-15(20(17)27)6-4-7-16(19)24-21(25)28/h3-8,13,17,20,22,27H,2,9-12H2,1H3,(H,23,26)(H,24,28)/t13?,17-,20-/m1/s1
InChIKeyIJLJQZRTQHVLCP-UNHSHWACSA-N
XLogP1.82
TPSA102.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(CCc1cccc(=O)[nH]1)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is IJLJQZRTQHVLCP-UNHSHWACSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-2-13(9-10-14-5-3-8-18(26)23-14)22-17-11-12-25-19-15(20(17)27)6-4-7-16(19)24-21(25)28/h3-8,13,17,20,22,27H,2,9-12H2,1H3,(H,23,26)(H,24,28)/t13?,17-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 382.46 g/mol, XLogP of 1.82, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71096050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).