(4aR,7S,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-7-pyridin-3-yl-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile

C19H22N2O2 — CID 138660422

IUPAC(4aR,7S,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-7-pyridin-3-yl-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)C[C@](O)(c3cccnc3)CC[C@@H]12
InChIInChI=1S/C19H22N2O2/c1-17(2)15-6-7-19(23,14-5-4-8-21-11-14)12-18(15,3)9-13(10-20)16(17)22/h4-5,8-9,11,15,23H,6-7,12H2,1-3H3/t15-,18+,19-/m0/s1
InChIKeyCAFKXKGGHPMIMY-IPELMVKDSA-N
MW310.40 g/mol
LogP3.13
Rot. Bonds1

About (4aR,7S,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-7-pyridin-3-yl-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile

(4aR,7S,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-7-pyridin-3-yl-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile (PubChem CID 138660422) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (4aR,7S,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-7-pyridin-3-yl-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name(4aR,7S,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-7-pyridin-3-yl-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
PubChem CID138660422
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name(4aR,7S,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-7-pyridin-3-yl-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)C[C@](O)(c3cccnc3)CC[C@@H]12
InChIInChI=1S/C19H22N2O2/c1-17(2)15-6-7-19(23,14-5-4-8-21-11-14)12-18(15,3)9-13(10-20)16(17)22/h4-5,8-9,11,15,23H,6-7,12H2,1-3H3/t15-,18+,19-/m0/s1
InChIKeyCAFKXKGGHPMIMY-IPELMVKDSA-N
XLogP3.13
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,7S,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-7-pyridin-3-yl-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile?
The IUPAC name of (4aR,7S,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-7-pyridin-3-yl-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile (CID 138660422) is (4aR,7S,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-7-pyridin-3-yl-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile.
What is the SMILES notation for (4aR,7S,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-7-pyridin-3-yl-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile?
The canonical SMILES for (4aR,7S,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-7-pyridin-3-yl-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile is CC1(C)C(=O)C(C#N)=C[C@]2(C)C[C@](O)(c3cccnc3)CC[C@@H]12.
What is the InChIKey of (4aR,7S,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-7-pyridin-3-yl-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile?
The InChIKey is CAFKXKGGHPMIMY-IPELMVKDSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-17(2)15-6-7-19(23,14-5-4-8-21-11-14)12-18(15,3)9-13(10-20)16(17)22/h4-5,8-9,11,15,23H,6-7,12H2,1-3H3/t15-,18+,19-/m0/s1.
What are the key properties of (4aR,7S,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-7-pyridin-3-yl-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile?
(4aR,7S,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-7-pyridin-3-yl-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile has a molecular weight of 310.40 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7S,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-7-pyridin-3-yl-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 138660422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).