(1R,9S,10S,14S)-14-hydroxy-13-methyl-7,12-dioxo-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-3-carbonitrile

C13H13N5O3 — CID 90683225

IUPAC(1R,9S,10S,14S)-14-hydroxy-13-methyl-7,12-dioxo-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-3-carbonitrile
SMILESCN1C(=O)N[C@H]2[C@@H]3NC(=O)c4ccc(C#N)n4[C@@H]3C[C@]21O
InChIInChI=1S/C13H13N5O3/c1-17-12(20)16-10-9-8(4-13(10,17)21)18-6(5-14)2-3-7(18)11(19)15-9/h2-3,8-10,21H,4H2,1H3,(H,15,19)(H,16,20)/t8-,9-,10+,13+/m1/s1
InChIKeyQQGBTWJNWJTQSM-DNJQJEMRSA-N
MW287.28 g/mol
LogP-0.87
Rot. Bonds

About (1R,9S,10S,14S)-14-hydroxy-13-methyl-7,12-dioxo-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-3-carbonitrile

(1R,9S,10S,14S)-14-hydroxy-13-methyl-7,12-dioxo-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-3-carbonitrile (PubChem CID 90683225) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is (1R,9S,10S,14S)-14-hydroxy-13-methyl-7,12-dioxo-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-3-carbonitrile.

Molecular Properties

Compound Name(1R,9S,10S,14S)-14-hydroxy-13-methyl-7,12-dioxo-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-3-carbonitrile
PubChem CID90683225
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC Name(1R,9S,10S,14S)-14-hydroxy-13-methyl-7,12-dioxo-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-3-carbonitrile
SMILESCN1C(=O)N[C@H]2[C@@H]3NC(=O)c4ccc(C#N)n4[C@@H]3C[C@]21O
InChIInChI=1S/C13H13N5O3/c1-17-12(20)16-10-9-8(4-13(10,17)21)18-6(5-14)2-3-7(18)11(19)15-9/h2-3,8-10,21H,4H2,1H3,(H,15,19)(H,16,20)/t8-,9-,10+,13+/m1/s1
InChIKeyQQGBTWJNWJTQSM-DNJQJEMRSA-N
XLogP-0.87
TPSA110.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,9S,10S,14S)-14-hydroxy-13-methyl-7,12-dioxo-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,14S)-14-hydroxy-13-methyl-7,12-dioxo-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-3-carbonitrile?
The IUPAC name of (1R,9S,10S,14S)-14-hydroxy-13-methyl-7,12-dioxo-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-3-carbonitrile (CID 90683225) is (1R,9S,10S,14S)-14-hydroxy-13-methyl-7,12-dioxo-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-3-carbonitrile.
What is the SMILES notation for (1R,9S,10S,14S)-14-hydroxy-13-methyl-7,12-dioxo-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-3-carbonitrile?
The canonical SMILES for (1R,9S,10S,14S)-14-hydroxy-13-methyl-7,12-dioxo-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-3-carbonitrile is CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4ccc(C#N)n4[C@@H]3C[C@]21O.
What is the InChIKey of (1R,9S,10S,14S)-14-hydroxy-13-methyl-7,12-dioxo-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-3-carbonitrile?
The InChIKey is QQGBTWJNWJTQSM-DNJQJEMRSA-N. The full InChI is InChI=1S/C13H13N5O3/c1-17-12(20)16-10-9-8(4-13(10,17)21)18-6(5-14)2-3-7(18)11(19)15-9/h2-3,8-10,21H,4H2,1H3,(H,15,19)(H,16,20)/t8-,9-,10+,13+/m1/s1.
What are the key properties of (1R,9S,10S,14S)-14-hydroxy-13-methyl-7,12-dioxo-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-3-carbonitrile?
(1R,9S,10S,14S)-14-hydroxy-13-methyl-7,12-dioxo-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-3-carbonitrile has a molecular weight of 287.28 g/mol, XLogP of -0.87, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,14S)-14-hydroxy-13-methyl-7,12-dioxo-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-3-carbonitrile is sourced from PubChem (CID 90683225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).