(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

C27H25N3O4 — CID 129150541

IUPAC(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
SMILESCc1cnc2c(c1)O[C@@]1(c3ccc(C#N)cc3)[C@H](c3ccccc3)[C@@H](C(=O)N(C)C)[C@@H](O)[C@@]21O
InChIInChI=1S/C27H25N3O4/c1-16-13-20-23(29-15-16)26(33)24(31)21(25(32)30(2)3)22(18-7-5-4-6-8-18)27(26,34-20)19-11-9-17(14-28)10-12-19/h4-13,15,21-22,24,31,33H,1-3H3/t21-,22-,24-,26+,27+/m1/s1
InChIKeyNWKSNFLRDAYEHQ-PXIJUOARSA-N
MW455.51 g/mol
LogP2.60
Rot. Bonds3

About (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

(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 (PubChem CID 129150541) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129150541
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name(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
SMILESCc1cnc2c(c1)O[C@@]1(c3ccc(C#N)cc3)[C@H](c3ccccc3)[C@@H](C(=O)N(C)C)[C@@H](O)[C@@]21O
InChIInChI=1S/C27H25N3O4/c1-16-13-20-23(29-15-16)26(33)24(31)21(25(32)30(2)3)22(18-7-5-4-6-8-18)27(26,34-20)19-11-9-17(14-28)10-12-19/h4-13,15,21-22,24,31,33H,1-3H3/t21-,22-,24-,26+,27+/m1/s1
InChIKeyNWKSNFLRDAYEHQ-PXIJUOARSA-N
XLogP2.60
TPSA106.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cnc2c(c1)O[C@@]1(c3ccc(C#N)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)-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?
The InChIKey is NWKSNFLRDAYEHQ-PXIJUOARSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-16-13-20-23(29-15-16)26(33)24(31)21(25(32)30(2)3)22(18-7-5-4-6-8-18)27(26,34-20)19-11-9-17(14-28)10-12-19/h4-13,15,21-22,24,31,33H,1-3H3/t21-,22-,24-,26+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 455.51 g/mol, XLogP of 2.60, 3 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)-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 is sourced from PubChem (CID 129150541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).