(2S,3R,4R,5S,6R)-2,3-dihydroxy-10-isocyano-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide

C27H25N3O5 — CID 140787866

IUPAC(2S,3R,4R,5S,6R)-2,3-dihydroxy-10-isocyano-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
SMILES[C-]#[N+]c1cnc2c(c1)O[C@@]1(c3ccc(OC)cc3)[C@H](c3ccccc3)[C@@H](C(=O)N(C)C)[C@@H](O)[C@@]21O
InChIInChI=1S/C27H25N3O5/c1-28-18-14-20-23(29-15-18)26(33)24(31)21(25(32)30(2)3)22(16-8-6-5-7-9-16)27(26,35-20)17-10-12-19(34-4)13-11-17/h5-15,21-22,24,31,33H,2-4H3/t21-,22-,24-,26+,27+/m1/s1
InChIKeyXDHWTOXBIGYPSW-PXIJUOARSA-N
MW471.51 g/mol
LogP2.98
Rot. Bonds4

About (2S,3R,4R,5S,6R)-2,3-dihydroxy-10-isocyano-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide

(2S,3R,4R,5S,6R)-2,3-dihydroxy-10-isocyano-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide (PubChem CID 140787866) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2,3-dihydroxy-10-isocyano-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2,3-dihydroxy-10-isocyano-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
PubChem CID140787866
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name(2S,3R,4R,5S,6R)-2,3-dihydroxy-10-isocyano-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
SMILES[C-]#[N+]c1cnc2c(c1)O[C@@]1(c3ccc(OC)cc3)[C@H](c3ccccc3)[C@@H](C(=O)N(C)C)[C@@H](O)[C@@]21O
InChIInChI=1S/C27H25N3O5/c1-28-18-14-20-23(29-15-18)26(33)24(31)21(25(32)30(2)3)22(16-8-6-5-7-9-16)27(26,35-20)17-10-12-19(34-4)13-11-17/h5-15,21-22,24,31,33H,2-4H3/t21-,22-,24-,26+,27+/m1/s1
InChIKeyXDHWTOXBIGYPSW-PXIJUOARSA-N
XLogP2.98
TPSA96.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (2S,3R,4R,5S,6R)-2,3-dihydroxy-10-isocyano-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6-methoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 129150543
(2S,3R,4R,5S,6R)-6-(4-cyanophenyl)-2,3-dihydroxy-N,N,10-trimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
CID 129150541
(1S,3R,3aS,8bR)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 45488782
(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
CID 161108724
(3aR,8bS)-3a-(3,4-dimethoxyphenyl)-1,8b-dihydroxy-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 129316971
(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
CID 129138739
(2R,3S,4S,5S,6R)-10-chloro-2-hydroxy-6-(4-isocyanophenyl)-N,N,3-trimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide
CID 140928593
(1R,2R,3S,3aR,8bS)-3a-(4-chlorophenyl)-6-ethoxy-1,8b-dihydroxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 11620184
(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 10815847
(2R,4S,5S,6R)-10-chloro-2-methoxy-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
CID 129180257
(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-butoxy-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
CID 129155806
8-(4-bromophenyl)-1,11-dihydroxy-N,N,4-trimethyl-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide
CID 129139032

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2,3-dihydroxy-10-isocyano-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide?
The IUPAC name of (2S,3R,4R,5S,6R)-2,3-dihydroxy-10-isocyano-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide (CID 140787866) is (2S,3R,4R,5S,6R)-2,3-dihydroxy-10-isocyano-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2,3-dihydroxy-10-isocyano-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide?
The canonical SMILES for (2S,3R,4R,5S,6R)-2,3-dihydroxy-10-isocyano-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide is [C-]#[N+]c1cnc2c(c1)O[C@@]1(c3ccc(OC)cc3)[C@H](c3ccccc3)[C@@H](C(=O)N(C)C)[C@@H](O)[C@@]21O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2,3-dihydroxy-10-isocyano-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide?
The InChIKey is XDHWTOXBIGYPSW-PXIJUOARSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-28-18-14-20-23(29-15-18)26(33)24(31)21(25(32)30(2)3)22(16-8-6-5-7-9-16)27(26,35-20)17-10-12-19(34-4)13-11-17/h5-15,21-22,24,31,33H,2-4H3/t21-,22-,24-,26+,27+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2,3-dihydroxy-10-isocyano-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide?
(2S,3R,4R,5S,6R)-2,3-dihydroxy-10-isocyano-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide has a molecular weight of 471.51 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2,3-dihydroxy-10-isocyano-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide is sourced from PubChem (CID 140787866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).