(4R,10S)-9-acetyl-10-hydroxy-4,6-dimethyl-5,7-dioxa-9-azatetracyclo[6.4.0.02,6.03,11]dodecane-4-carbonitrile

C14H18N2O4 — CID 102119240

IUPAC(4R,10S)-9-acetyl-10-hydroxy-4,6-dimethyl-5,7-dioxa-9-azatetracyclo[6.4.0.02,6.03,11]dodecane-4-carbonitrile
SMILESCC(=O)N1C2OC3(C)OC(C)(C#N)C4C(CC2C43)[C@@H]1O
InChIInChI=1S/C14H18N2O4/c1-6(17)16-11(18)7-4-8-10-9(7)13(2,5-15)20-14(10,3)19-12(8)16/h7-12,18H,4H2,1-3H3/t7?,8?,9?,10?,11-,12?,13?,14?/m0/s1
InChIKeyGIWPXXNHBQNRHC-VFVRBUPZSA-N
MW278.31 g/mol
LogP0.42
Rot. Bonds

About (4R,10S)-9-acetyl-10-hydroxy-4,6-dimethyl-5,7-dioxa-9-azatetracyclo[6.4.0.02,6.03,11]dodecane-4-carbonitrile

(4R,10S)-9-acetyl-10-hydroxy-4,6-dimethyl-5,7-dioxa-9-azatetracyclo[6.4.0.02,6.03,11]dodecane-4-carbonitrile (PubChem CID 102119240) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (4R,10S)-9-acetyl-10-hydroxy-4,6-dimethyl-5,7-dioxa-9-azatetracyclo[6.4.0.02,6.03,11]dodecane-4-carbonitrile.

Molecular Properties

Compound Name(4R,10S)-9-acetyl-10-hydroxy-4,6-dimethyl-5,7-dioxa-9-azatetracyclo[6.4.0.02,6.03,11]dodecane-4-carbonitrile
PubChem CID102119240
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(4R,10S)-9-acetyl-10-hydroxy-4,6-dimethyl-5,7-dioxa-9-azatetracyclo[6.4.0.02,6.03,11]dodecane-4-carbonitrile
SMILESCC(=O)N1C2OC3(C)OC(C)(C#N)C4C(CC2C43)[C@@H]1O
InChIInChI=1S/C14H18N2O4/c1-6(17)16-11(18)7-4-8-10-9(7)13(2,5-15)20-14(10,3)19-12(8)16/h7-12,18H,4H2,1-3H3/t7?,8?,9?,10?,11-,12?,13?,14?/m0/s1
InChIKeyGIWPXXNHBQNRHC-VFVRBUPZSA-N
XLogP0.42
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R,10S)-9-acetyl-10-hydroxy-4,6-dimethyl-5,7-dioxa-9-azatetracyclo[6.4.0.02,6.03,11]dodecane-4-carbonitrile with MolForge

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Related Compounds

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1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)propan-1-one
CID 102119235
1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
CID 102119219
(1S,2R,3R,4S,6R,7S,9R,11R)-1,11-dimethyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
CID 11469877
(1S,2R,3S,4S,6R,7S,9R,11R)-1,11-dimethyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
CID 15976081
(1S,3R,4R,6S,7S,9R,10R,11R)-3,7-dimethoxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane
CID 10729752
ethyl (4S)-7-cyano-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate
CID 126668238
1-(2-azatricyclo[3.3.1.13,7]decan-2-yl)ethanone
CID 13221036
(1S,2S,3S,4S,6R,7R,9S,11S)-1,11,13-trimethyl-10,12-dioxa-8-thia-13-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
CID 10999109
1-[(4S)-2,4,5,5-tetramethyl-1,3-oxazolidin-3-yl]ethanone
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(1S,5R,6R,7S,8S,12R,13R,14S)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7,13,14-tetrol
CID 10709798
9-methyl-9-azatricyclo[3.3.1.02,4]nonan-7-ol
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Frequently Asked Questions

What is the IUPAC name of (4R,10S)-9-acetyl-10-hydroxy-4,6-dimethyl-5,7-dioxa-9-azatetracyclo[6.4.0.02,6.03,11]dodecane-4-carbonitrile?
The IUPAC name of (4R,10S)-9-acetyl-10-hydroxy-4,6-dimethyl-5,7-dioxa-9-azatetracyclo[6.4.0.02,6.03,11]dodecane-4-carbonitrile (CID 102119240) is (4R,10S)-9-acetyl-10-hydroxy-4,6-dimethyl-5,7-dioxa-9-azatetracyclo[6.4.0.02,6.03,11]dodecane-4-carbonitrile.
What is the SMILES notation for (4R,10S)-9-acetyl-10-hydroxy-4,6-dimethyl-5,7-dioxa-9-azatetracyclo[6.4.0.02,6.03,11]dodecane-4-carbonitrile?
The canonical SMILES for (4R,10S)-9-acetyl-10-hydroxy-4,6-dimethyl-5,7-dioxa-9-azatetracyclo[6.4.0.02,6.03,11]dodecane-4-carbonitrile is CC(=O)N1C2OC3(C)OC(C)(C#N)C4C(CC2C43)[C@@H]1O.
What is the InChIKey of (4R,10S)-9-acetyl-10-hydroxy-4,6-dimethyl-5,7-dioxa-9-azatetracyclo[6.4.0.02,6.03,11]dodecane-4-carbonitrile?
The InChIKey is GIWPXXNHBQNRHC-VFVRBUPZSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-6(17)16-11(18)7-4-8-10-9(7)13(2,5-15)20-14(10,3)19-12(8)16/h7-12,18H,4H2,1-3H3/t7?,8?,9?,10?,11-,12?,13?,14?/m0/s1.
What are the key properties of (4R,10S)-9-acetyl-10-hydroxy-4,6-dimethyl-5,7-dioxa-9-azatetracyclo[6.4.0.02,6.03,11]dodecane-4-carbonitrile?
(4R,10S)-9-acetyl-10-hydroxy-4,6-dimethyl-5,7-dioxa-9-azatetracyclo[6.4.0.02,6.03,11]dodecane-4-carbonitrile has a molecular weight of 278.31 g/mol, XLogP of 0.42, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,10S)-9-acetyl-10-hydroxy-4,6-dimethyl-5,7-dioxa-9-azatetracyclo[6.4.0.02,6.03,11]dodecane-4-carbonitrile is sourced from PubChem (CID 102119240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).