(9R,10R)-10-[[(2R)-4-(5-amino-3-pyridinyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one

C20H25N5O2 — CID 69227723

IUPAC(9R,10R)-10-[[(2R)-4-(5-amino-3-pyridinyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
SMILESC[C@H](CCc1cncc(N)c1)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O
InChIInChI=1S/C20H25N5O2/c1-12(5-6-13-9-14(21)11-22-10-13)23-17-7-8-25-18-15(19(17)26)3-2-4-16(18)24-20(25)27/h2-4,9-12,17,19,23,26H,5-8,21H2,1H3,(H,24,27)/t12-,17-,19-/m1/s1
InChIKeyDMKZVHSVOBQINR-QHLBDZCJSA-N
MW367.45 g/mol
LogP1.72
Rot. Bonds5

About (9R,10R)-10-[[(2R)-4-(5-amino-3-pyridinyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one

(9R,10R)-10-[[(2R)-4-(5-amino-3-pyridinyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one (PubChem CID 69227723) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is (9R,10R)-10-[[(2R)-4-(5-amino-3-pyridinyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one.

Molecular Properties

Compound Name(9R,10R)-10-[[(2R)-4-(5-amino-3-pyridinyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
PubChem CID69227723
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name(9R,10R)-10-[[(2R)-4-(5-amino-3-pyridinyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
SMILESC[C@H](CCc1cncc(N)c1)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O
InChIInChI=1S/C20H25N5O2/c1-12(5-6-13-9-14(21)11-22-10-13)23-17-7-8-25-18-15(19(17)26)3-2-4-16(18)24-20(25)27/h2-4,9-12,17,19,23,26H,5-8,21H2,1H3,(H,24,27)/t12-,17-,19-/m1/s1
InChIKeyDMKZVHSVOBQINR-QHLBDZCJSA-N
XLogP1.72
TPSA108.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (9R,10R)-10-[[(2R)-4-(5-amino-3-pyridinyl)butan-2-yl]amino]-9-hydroxy-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)-10-[[(2R)-4-(5-amino-3-pyridinyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The IUPAC name of (9R,10R)-10-[[(2R)-4-(5-amino-3-pyridinyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one (CID 69227723) is (9R,10R)-10-[[(2R)-4-(5-amino-3-pyridinyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one.
What is the SMILES notation for (9R,10R)-10-[[(2R)-4-(5-amino-3-pyridinyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The canonical SMILES for (9R,10R)-10-[[(2R)-4-(5-amino-3-pyridinyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one is C[C@H](CCc1cncc(N)c1)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O.
What is the InChIKey of (9R,10R)-10-[[(2R)-4-(5-amino-3-pyridinyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The InChIKey is DMKZVHSVOBQINR-QHLBDZCJSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-12(5-6-13-9-14(21)11-22-10-13)23-17-7-8-25-18-15(19(17)26)3-2-4-16(18)24-20(25)27/h2-4,9-12,17,19,23,26H,5-8,21H2,1H3,(H,24,27)/t12-,17-,19-/m1/s1.
What are the key properties of (9R,10R)-10-[[(2R)-4-(5-amino-3-pyridinyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
(9R,10R)-10-[[(2R)-4-(5-amino-3-pyridinyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one has a molecular weight of 367.45 g/mol, XLogP of 1.72, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10R)-10-[[(2R)-4-(5-amino-3-pyridinyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one is sourced from PubChem (CID 69227723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).