[(2R,3S,4R,5R,6S)-6-(4-cyanophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methyl-(2-methoxyethyl)carbamic acid

C29H29N3O7 — CID 129138449

IUPAC[(2R,3S,4R,5R,6S)-6-(4-cyanophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methyl-(2-methoxyethyl)carbamic acid
SMILESCOCCN(C[C@@H]1[C@H](O)[C@]2(O)c3c(OC)cncc3O[C@]2(c2ccc(C#N)cc2)[C@H]1c1ccccc1)C(=O)O
InChIInChI=1S/C29H29N3O7/c1-37-13-12-32(27(34)35)17-21-24(19-6-4-3-5-7-19)29(20-10-8-18(14-30)9-11-20)28(36,26(21)33)25-22(38-2)15-31-16-23(25)39-29/h3-11,15-16,21,24,26,33,36H,12-13,17H2,1-2H3,(H,34,35)/t21-,24-,26-,28+,29+/m0/s1
InChIKeyFTJIXSRTXRKGRJ-BXNLMGFCSA-N
MW531.57 g/mol
LogP2.84
Rot. Bonds8

About [(2R,3S,4R,5R,6S)-6-(4-cyanophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methyl-(2-methoxyethyl)carbamic acid

[(2R,3S,4R,5R,6S)-6-(4-cyanophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methyl-(2-methoxyethyl)carbamic acid (PubChem CID 129138449) has the molecular formula C29H29N3O7 and a molecular weight of 531.57 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-6-(4-cyanophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methyl-(2-methoxyethyl)carbamic acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-6-(4-cyanophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methyl-(2-methoxyethyl)carbamic acid
PubChem CID129138449
Molecular FormulaC29H29N3O7
Molecular Weight531.57 g/mol
Exact Mass531.20
IUPAC Name[(2R,3S,4R,5R,6S)-6-(4-cyanophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methyl-(2-methoxyethyl)carbamic acid
SMILESCOCCN(C[C@@H]1[C@H](O)[C@]2(O)c3c(OC)cncc3O[C@]2(c2ccc(C#N)cc2)[C@H]1c1ccccc1)C(=O)O
InChIInChI=1S/C29H29N3O7/c1-37-13-12-32(27(34)35)17-21-24(19-6-4-3-5-7-19)29(20-10-8-18(14-30)9-11-20)28(36,26(21)33)25-22(38-2)15-31-16-23(25)39-29/h3-11,15-16,21,24,26,33,36H,12-13,17H2,1-2H3,(H,34,35)/t21-,24-,26-,28+,29+/m0/s1
InChIKeyFTJIXSRTXRKGRJ-BXNLMGFCSA-N
XLogP2.84
TPSA145.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.57
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(2R,3S,4R,5R,6S)-6-(4-cyanophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methyl-(2-methoxyethyl)carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-6-(4-cyanophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methyl-(2-methoxyethyl)carbamic acid?
The IUPAC name of [(2R,3S,4R,5R,6S)-6-(4-cyanophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methyl-(2-methoxyethyl)carbamic acid (CID 129138449) is [(2R,3S,4R,5R,6S)-6-(4-cyanophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methyl-(2-methoxyethyl)carbamic acid.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-6-(4-cyanophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methyl-(2-methoxyethyl)carbamic acid?
The canonical SMILES for [(2R,3S,4R,5R,6S)-6-(4-cyanophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methyl-(2-methoxyethyl)carbamic acid is COCCN(C[C@@H]1[C@H](O)[C@]2(O)c3c(OC)cncc3O[C@]2(c2ccc(C#N)cc2)[C@H]1c1ccccc1)C(=O)O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-6-(4-cyanophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methyl-(2-methoxyethyl)carbamic acid?
The InChIKey is FTJIXSRTXRKGRJ-BXNLMGFCSA-N. The full InChI is InChI=1S/C29H29N3O7/c1-37-13-12-32(27(34)35)17-21-24(19-6-4-3-5-7-19)29(20-10-8-18(14-30)9-11-20)28(36,26(21)33)25-22(38-2)15-31-16-23(25)39-29/h3-11,15-16,21,24,26,33,36H,12-13,17H2,1-2H3,(H,34,35)/t21-,24-,26-,28+,29+/m0/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-6-(4-cyanophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methyl-(2-methoxyethyl)carbamic acid?
[(2R,3S,4R,5R,6S)-6-(4-cyanophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methyl-(2-methoxyethyl)carbamic acid has a molecular weight of 531.57 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-6-(4-cyanophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methyl-(2-methoxyethyl)carbamic acid is sourced from PubChem (CID 129138449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).