(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

C22H25N5O2 — CID 69229213

IUPAC(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
SMILESC[C@H](CCc1c[nH]c2cnccc12)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O
InChIInChI=1S/C22H25N5O2/c1-13(5-6-14-11-24-19-12-23-9-7-15(14)19)25-18-8-10-27-20-16(21(18)28)3-2-4-17(20)26-22(27)29/h2-4,7,9,11-13,18,21,24-25,28H,5-6,8,10H2,1H3,(H,26,29)/t13-,18-,21-/m1/s1
InChIKeyOCAZFEYMNOEASI-XMLVGPMBSA-N
MW391.48 g/mol
LogP2.62
Rot. Bonds5

About (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

(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 (PubChem CID 69229213) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID69229213
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name(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
SMILESC[C@H](CCc1c[nH]c2cnccc12)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O
InChIInChI=1S/C22H25N5O2/c1-13(5-6-14-11-24-19-12-23-9-7-15(14)19)25-18-8-10-27-20-16(21(18)28)3-2-4-17(20)26-22(27)29/h2-4,7,9,11-13,18,21,24-25,28H,5-6,8,10H2,1H3,(H,26,29)/t13-,18-,21-/m1/s1
InChIKeyOCAZFEYMNOEASI-XMLVGPMBSA-N
XLogP2.62
TPSA98.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

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
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
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
(9R,10R)-10-[4-(4,5-difluoro-2-hydroxyphenyl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 59755827
(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
9-hydroxy-10-[4-(1,3-thiazol-2-yl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 69229709
(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
(9R,10R)-9-hydroxy-10-[4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 24959088
(9R,10R)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;(9S,10S)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;dihydrochloride
CID 76966266
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
(9R,10R)-10-[[(2R)-4-(benzimidazol-1-yl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 69244369

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](CCc1c[nH]c2cnccc12)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is OCAZFEYMNOEASI-XMLVGPMBSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-13(5-6-14-11-24-19-12-23-9-7-15(14)19)25-18-8-10-27-20-16(21(18)28)3-2-4-17(20)26-22(27)29/h2-4,7,9,11-13,18,21,24-25,28H,5-6,8,10H2,1H3,(H,26,29)/t13-,18-,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 391.48 g/mol, XLogP of 2.62, 5 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-[[(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 is sourced from PubChem (CID 69229213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).