12-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide

C26H22ClN3O4 — CID 129138664

IUPAC12-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
SMILESCN(C)C(=O)C1C(O)C2(O)c3c(Cl)cncc3OC2(c2ccc(C#N)cc2)C1c1ccccc1
InChIInChI=1S/C26H22ClN3O4/c1-30(2)24(32)20-21(16-6-4-3-5-7-16)26(17-10-8-15(12-28)9-11-17)25(33,23(20)31)22-18(27)13-29-14-19(22)34-26/h3-11,13-14,20-21,23,31,33H,1-2H3
InChIKeyXSLFSYVQBFHJNQ-UHFFFAOYSA-N
MW475.93 g/mol
LogP2.94
Rot. Bonds3

About 12-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide

12-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide (PubChem CID 129138664) has the molecular formula C26H22ClN3O4 and a molecular weight of 475.93 g/mol. Its IUPAC name is 12-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide.

Molecular Properties

Compound Name12-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
PubChem CID129138664
Molecular FormulaC26H22ClN3O4
Molecular Weight475.93 g/mol
Exact Mass475.13
IUPAC Name12-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
SMILESCN(C)C(=O)C1C(O)C2(O)c3c(Cl)cncc3OC2(c2ccc(C#N)cc2)C1c1ccccc1
InChIInChI=1S/C26H22ClN3O4/c1-30(2)24(32)20-21(16-6-4-3-5-7-16)26(17-10-8-15(12-28)9-11-17)25(33,23(20)31)22-18(27)13-29-14-19(22)34-26/h3-11,13-14,20-21,23,31,33H,1-2H3
InChIKeyXSLFSYVQBFHJNQ-UHFFFAOYSA-N
XLogP2.94
TPSA106.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 12-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
The IUPAC name of 12-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide (CID 129138664) is 12-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide.
What is the SMILES notation for 12-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
The canonical SMILES for 12-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide is CN(C)C(=O)C1C(O)C2(O)c3c(Cl)cncc3OC2(c2ccc(C#N)cc2)C1c1ccccc1.
What is the InChIKey of 12-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
The InChIKey is XSLFSYVQBFHJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O4/c1-30(2)24(32)20-21(16-6-4-3-5-7-16)26(17-10-8-15(12-28)9-11-17)25(33,23(20)31)22-18(27)13-29-14-19(22)34-26/h3-11,13-14,20-21,23,31,33H,1-2H3.
What are the key properties of 12-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
12-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide has a molecular weight of 475.93 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide is sourced from PubChem (CID 129138664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).