(9R,10R)-9-hydroxy-10-[[(2R)-4-(2-methoxy-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

C19H24N4O3S — CID 69226913

IUPAC(9R,10R)-9-hydroxy-10-[[(2R)-4-(2-methoxy-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
SMILESCOc1ncc(CC[C@@H](C)N[C@@H]2CCn3c(=O)[nH]c4cccc(c43)[C@H]2O)s1
InChIInChI=1S/C19H24N4O3S/c1-11(6-7-12-10-20-19(26-2)27-12)21-15-8-9-23-16-13(17(15)24)4-3-5-14(16)22-18(23)25/h3-5,10-11,15,17,21,24H,6-9H2,1-2H3,(H,22,25)/t11-,15-,17-/m1/s1
InChIKeyKHHBSDNOGGIXIS-RGYTYGDFSA-N
MW388.49 g/mol
LogP2.21
Rot. Bonds6

About (9R,10R)-9-hydroxy-10-[[(2R)-4-(2-methoxy-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

(9R,10R)-9-hydroxy-10-[[(2R)-4-(2-methoxy-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 (PubChem CID 69226913) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is (9R,10R)-9-hydroxy-10-[[(2R)-4-(2-methoxy-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.

Molecular Properties

Compound Name(9R,10R)-9-hydroxy-10-[[(2R)-4-(2-methoxy-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
PubChem CID69226913
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name(9R,10R)-9-hydroxy-10-[[(2R)-4-(2-methoxy-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
SMILESCOc1ncc(CC[C@@H](C)N[C@@H]2CCn3c(=O)[nH]c4cccc(c43)[C@H]2O)s1
InChIInChI=1S/C19H24N4O3S/c1-11(6-7-12-10-20-19(26-2)27-12)21-15-8-9-23-16-13(17(15)24)4-3-5-14(16)22-18(23)25/h3-5,10-11,15,17,21,24H,6-9H2,1-2H3,(H,22,25)/t11-,15-,17-/m1/s1
InChIKeyKHHBSDNOGGIXIS-RGYTYGDFSA-N
XLogP2.21
TPSA92.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (9R,10R)-9-hydroxy-10-[[(2R)-4-(2-methoxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,10R)-9-hydroxy-10-[[(2R)-4-(2-methoxy-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?
The IUPAC name of (9R,10R)-9-hydroxy-10-[[(2R)-4-(2-methoxy-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 69226913) is (9R,10R)-9-hydroxy-10-[[(2R)-4-(2-methoxy-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.
What is the SMILES notation for (9R,10R)-9-hydroxy-10-[[(2R)-4-(2-methoxy-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?
The canonical SMILES for (9R,10R)-9-hydroxy-10-[[(2R)-4-(2-methoxy-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 is COc1ncc(CC[C@@H](C)N[C@@H]2CCn3c(=O)[nH]c4cccc(c43)[C@H]2O)s1.
What is the InChIKey of (9R,10R)-9-hydroxy-10-[[(2R)-4-(2-methoxy-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?
The InChIKey is KHHBSDNOGGIXIS-RGYTYGDFSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-11(6-7-12-10-20-19(26-2)27-12)21-15-8-9-23-16-13(17(15)24)4-3-5-14(16)22-18(23)25/h3-5,10-11,15,17,21,24H,6-9H2,1-2H3,(H,22,25)/t11-,15-,17-/m1/s1.
What are the key properties of (9R,10R)-9-hydroxy-10-[[(2R)-4-(2-methoxy-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?
(9R,10R)-9-hydroxy-10-[[(2R)-4-(2-methoxy-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 has a molecular weight of 388.49 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10R)-9-hydroxy-10-[[(2R)-4-(2-methoxy-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 is sourced from PubChem (CID 69226913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).