4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]naphthalene-1-carbonitrile

C22H20N2O4 — CID 59635944

IUPAC4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]naphthalene-1-carbonitrile
SMILESC[C@@]12C[C@H](O)[C@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(C#N)c3ccccc13)O2
InChIInChI=1S/C22H20N2O4/c1-21-10-16(25)22(28-21)8-9-27-20-18(22)17(21)19(26)24(20)15-7-6-12(11-23)13-4-2-3-5-14(13)15/h2-7,16-18,20,25H,8-10H2,1H3/t16-,17+,18-,20-,21+,22-/m0/s1
InChIKeyHUODWMILGFBKKO-HNJSAKBSSA-N
MW376.41 g/mol
LogP2.33
Rot. Bonds1

About 4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]naphthalene-1-carbonitrile

4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]naphthalene-1-carbonitrile (PubChem CID 59635944) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]naphthalene-1-carbonitrile
PubChem CID59635944
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]naphthalene-1-carbonitrile
SMILESC[C@@]12C[C@H](O)[C@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(C#N)c3ccccc13)O2
InChIInChI=1S/C22H20N2O4/c1-21-10-16(25)22(28-21)8-9-27-20-18(22)17(21)19(26)24(20)15-7-6-12(11-23)13-4-2-3-5-14(13)15/h2-7,16-18,20,25H,8-10H2,1H3/t16-,17+,18-,20-,21+,22-/m0/s1
InChIKeyHUODWMILGFBKKO-HNJSAKBSSA-N
XLogP2.33
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]naphthalene-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]naphthalene-1-carbonitrile (CID 59635944) is 4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]naphthalene-1-carbonitrile is C[C@@]12C[C@H](O)[C@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(C#N)c3ccccc13)O2.
What is the InChIKey of 4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]naphthalene-1-carbonitrile?
The InChIKey is HUODWMILGFBKKO-HNJSAKBSSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-21-10-16(25)22(28-21)8-9-27-20-18(22)17(21)19(26)24(20)15-7-6-12(11-23)13-4-2-3-5-14(13)15/h2-7,16-18,20,25H,8-10H2,1H3/t16-,17+,18-,20-,21+,22-/m0/s1.
What are the key properties of 4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]naphthalene-1-carbonitrile?
4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]naphthalene-1-carbonitrile has a molecular weight of 376.41 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 59635944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).