(1S,3S,4S,7S)-3,7,8-trimethyl-6,9-dioxo-4-pyridin-3-yl-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile

C17H18N4O2 — CID 126551536

IUPAC(1S,3S,4S,7S)-3,7,8-trimethyl-6,9-dioxo-4-pyridin-3-yl-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
SMILESCN1C(=O)[C@@]23C[C@](C)(C#N)[C@H](c4cccnc4)N2C(=O)[C@]1(C)C3
InChIInChI=1S/C17H18N4O2/c1-15(10-18)8-17-9-16(2,20(3)14(17)23)13(22)21(17)12(15)11-5-4-6-19-7-11/h4-7,12H,8-9H2,1-3H3/t12-,15+,16-,17-/m0/s1
InChIKeyPAGMUZGFHIAXGK-IEAZIUSSSA-N
MW310.36 g/mol
LogP1.26
Rot. Bonds1

About (1S,3S,4S,7S)-3,7,8-trimethyl-6,9-dioxo-4-pyridin-3-yl-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile

(1S,3S,4S,7S)-3,7,8-trimethyl-6,9-dioxo-4-pyridin-3-yl-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile (PubChem CID 126551536) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is (1S,3S,4S,7S)-3,7,8-trimethyl-6,9-dioxo-4-pyridin-3-yl-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,4S,7S)-3,7,8-trimethyl-6,9-dioxo-4-pyridin-3-yl-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
PubChem CID126551536
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name(1S,3S,4S,7S)-3,7,8-trimethyl-6,9-dioxo-4-pyridin-3-yl-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
SMILESCN1C(=O)[C@@]23C[C@](C)(C#N)[C@H](c4cccnc4)N2C(=O)[C@]1(C)C3
InChIInChI=1S/C17H18N4O2/c1-15(10-18)8-17-9-16(2,20(3)14(17)23)13(22)21(17)12(15)11-5-4-6-19-7-11/h4-7,12H,8-9H2,1-3H3/t12-,15+,16-,17-/m0/s1
InChIKeyPAGMUZGFHIAXGK-IEAZIUSSSA-N
XLogP1.26
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,3S,4S,7S)-3,7,8-trimethyl-6,9-dioxo-4-pyridin-3-yl-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,7S)-3,7,8-trimethyl-6,9-dioxo-4-pyridin-3-yl-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile?
The IUPAC name of (1S,3S,4S,7S)-3,7,8-trimethyl-6,9-dioxo-4-pyridin-3-yl-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile (CID 126551536) is (1S,3S,4S,7S)-3,7,8-trimethyl-6,9-dioxo-4-pyridin-3-yl-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile.
What is the SMILES notation for (1S,3S,4S,7S)-3,7,8-trimethyl-6,9-dioxo-4-pyridin-3-yl-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile?
The canonical SMILES for (1S,3S,4S,7S)-3,7,8-trimethyl-6,9-dioxo-4-pyridin-3-yl-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile is CN1C(=O)[C@@]23C[C@](C)(C#N)[C@H](c4cccnc4)N2C(=O)[C@]1(C)C3.
What is the InChIKey of (1S,3S,4S,7S)-3,7,8-trimethyl-6,9-dioxo-4-pyridin-3-yl-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile?
The InChIKey is PAGMUZGFHIAXGK-IEAZIUSSSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-15(10-18)8-17-9-16(2,20(3)14(17)23)13(22)21(17)12(15)11-5-4-6-19-7-11/h4-7,12H,8-9H2,1-3H3/t12-,15+,16-,17-/m0/s1.
What are the key properties of (1S,3S,4S,7S)-3,7,8-trimethyl-6,9-dioxo-4-pyridin-3-yl-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile?
(1S,3S,4S,7S)-3,7,8-trimethyl-6,9-dioxo-4-pyridin-3-yl-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile has a molecular weight of 310.36 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,7S)-3,7,8-trimethyl-6,9-dioxo-4-pyridin-3-yl-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile is sourced from PubChem (CID 126551536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).