10-chloro-6-(4-cyanophenyl)-4-[(dimethylamino)methyl]-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carbonitrile

C27H23ClN4O2 — CID 129139139

IUPAC10-chloro-6-(4-cyanophenyl)-4-[(dimethylamino)methyl]-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carbonitrile
SMILESCN(C)CC1C(C#N)C2(O)c3ncc(Cl)cc3OC2(c2ccc(C#N)cc2)C1c1ccccc1
InChIInChI=1S/C27H23ClN4O2/c1-32(2)16-21-22(14-30)26(33)25-23(12-20(28)15-31-25)34-27(26,19-10-8-17(13-29)9-11-19)24(21)18-6-4-3-5-7-18/h3-12,15,21-22,24,33H,16H2,1-2H3
InChIKeyCLXCAPKKHCMRPE-UHFFFAOYSA-N
MW470.96 g/mol
LogP4.20
Rot. Bonds4

About 10-chloro-6-(4-cyanophenyl)-4-[(dimethylamino)methyl]-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carbonitrile

10-chloro-6-(4-cyanophenyl)-4-[(dimethylamino)methyl]-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carbonitrile (PubChem CID 129139139) has the molecular formula C27H23ClN4O2 and a molecular weight of 470.96 g/mol. Its IUPAC name is 10-chloro-6-(4-cyanophenyl)-4-[(dimethylamino)methyl]-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carbonitrile.

Molecular Properties

Compound Name10-chloro-6-(4-cyanophenyl)-4-[(dimethylamino)methyl]-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carbonitrile
PubChem CID129139139
Molecular FormulaC27H23ClN4O2
Molecular Weight470.96 g/mol
Exact Mass470.15
IUPAC Name10-chloro-6-(4-cyanophenyl)-4-[(dimethylamino)methyl]-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carbonitrile
SMILESCN(C)CC1C(C#N)C2(O)c3ncc(Cl)cc3OC2(c2ccc(C#N)cc2)C1c1ccccc1
InChIInChI=1S/C27H23ClN4O2/c1-32(2)16-21-22(14-30)26(33)25-23(12-20(28)15-31-25)34-27(26,19-10-8-17(13-29)9-11-19)24(21)18-6-4-3-5-7-18/h3-12,15,21-22,24,33H,16H2,1-2H3
InChIKeyCLXCAPKKHCMRPE-UHFFFAOYSA-N
XLogP4.20
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 10-chloro-6-(4-cyanophenyl)-4-[(dimethylamino)methyl]-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-chloro-6-(4-cyanophenyl)-4-[(dimethylamino)methyl]-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carbonitrile?
The IUPAC name of 10-chloro-6-(4-cyanophenyl)-4-[(dimethylamino)methyl]-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carbonitrile (CID 129139139) is 10-chloro-6-(4-cyanophenyl)-4-[(dimethylamino)methyl]-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carbonitrile.
What is the SMILES notation for 10-chloro-6-(4-cyanophenyl)-4-[(dimethylamino)methyl]-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carbonitrile?
The canonical SMILES for 10-chloro-6-(4-cyanophenyl)-4-[(dimethylamino)methyl]-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carbonitrile is CN(C)CC1C(C#N)C2(O)c3ncc(Cl)cc3OC2(c2ccc(C#N)cc2)C1c1ccccc1.
What is the InChIKey of 10-chloro-6-(4-cyanophenyl)-4-[(dimethylamino)methyl]-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carbonitrile?
The InChIKey is CLXCAPKKHCMRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O2/c1-32(2)16-21-22(14-30)26(33)25-23(12-20(28)15-31-25)34-27(26,19-10-8-17(13-29)9-11-19)24(21)18-6-4-3-5-7-18/h3-12,15,21-22,24,33H,16H2,1-2H3.
What are the key properties of 10-chloro-6-(4-cyanophenyl)-4-[(dimethylamino)methyl]-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carbonitrile?
10-chloro-6-(4-cyanophenyl)-4-[(dimethylamino)methyl]-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carbonitrile has a molecular weight of 470.96 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-6-(4-cyanophenyl)-4-[(dimethylamino)methyl]-2-hydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carbonitrile is sourced from PubChem (CID 129139139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).