(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

C22H25N5O2 — CID 69244369

IUPAC(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
SMILESC[C@H](CCn1cnc2ccccc21)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O
InChIInChI=1S/C22H25N5O2/c1-14(9-11-26-13-23-16-6-2-3-8-19(16)26)24-18-10-12-27-20-15(21(18)28)5-4-7-17(20)25-22(27)29/h2-8,13-14,18,21,24,28H,9-12H2,1H3,(H,25,29)/t14-,18-,21-/m1/s1
InChIKeyRYUJLPKWXBFWCX-CFCCAZDESA-N
MW391.48 g/mol
LogP2.55
Rot. Bonds5

About (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

(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 (PubChem CID 69244369) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID69244369
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name(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
SMILESC[C@H](CCn1cnc2ccccc21)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O
InChIInChI=1S/C22H25N5O2/c1-14(9-11-26-13-23-16-6-2-3-8-19(16)26)24-18-10-12-27-20-15(21(18)28)5-4-7-17(20)25-22(27)29/h2-8,13-14,18,21,24,28H,9-12H2,1H3,(H,25,29)/t14-,18-,21-/m1/s1
InChIKeyRYUJLPKWXBFWCX-CFCCAZDESA-N
XLogP2.55
TPSA87.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
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)-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
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
(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
(9R,10R)-10-[1-(5-amino-3-pyridinyl)pentan-3-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 71096053
3-(benzimidazol-1-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62918787
9,10-dimethyl-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;ethane
CID 144649188

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](CCn1cnc2ccccc21)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is RYUJLPKWXBFWCX-CFCCAZDESA-N. The full InChI is InChI=1S/C22H25N5O2/c1-14(9-11-26-13-23-16-6-2-3-8-19(16)26)24-18-10-12-27-20-15(21(18)28)5-4-7-17(20)25-22(27)29/h2-8,13-14,18,21,24,28H,9-12H2,1H3,(H,25,29)/t14-,18-,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 391.48 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 69244369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).