(9R,11S)-3,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylic acid

C26H34N2O6 — CID 50900345

IUPAC(9R,11S)-3,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylic acid
SMILESCC(C)=C[C@@H]1c2cccc3c2c(cn3C(=O)OC(C)(C)C)C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H34N2O6/c1-15(2)12-19-17-10-9-11-18-21(17)16(14-27(18)23(31)33-25(3,4)5)13-20(22(29)30)28(19)24(32)34-26(6,7)8/h9-12,14,19-20H,13H2,1-8H3,(H,29,30)/t19-,20+/m1/s1
InChIKeyGZGOTUGCZUBKBV-UXHICEINSA-N
MW470.57 g/mol
LogP5.68
Rot. Bonds2

About (9R,11S)-3,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylic acid

(9R,11S)-3,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylic acid (PubChem CID 50900345) has the molecular formula C26H34N2O6 and a molecular weight of 470.57 g/mol. Its IUPAC name is (9R,11S)-3,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name(9R,11S)-3,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylic acid
PubChem CID50900345
Molecular FormulaC26H34N2O6
Molecular Weight470.57 g/mol
Exact Mass470.24
IUPAC Name(9R,11S)-3,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylic acid
SMILESCC(C)=C[C@@H]1c2cccc3c2c(cn3C(=O)OC(C)(C)C)C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H34N2O6/c1-15(2)12-19-17-10-9-11-18-21(17)16(14-27(18)23(31)33-25(3,4)5)13-20(22(29)30)28(19)24(32)34-26(6,7)8/h9-12,14,19-20H,13H2,1-8H3,(H,29,30)/t19-,20+/m1/s1
InChIKeyGZGOTUGCZUBKBV-UXHICEINSA-N
XLogP5.68
TPSA98.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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2-O,9-O-ditert-butyl 3-O-methyl (1S,3S)-1-(2-methylprop-1-enyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,3,9-tricarboxylate
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tert-butyl 4-acetyloxy-3-bromoindole-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (9R,11S)-3,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylic acid?
The IUPAC name of (9R,11S)-3,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylic acid (CID 50900345) is (9R,11S)-3,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylic acid.
What is the SMILES notation for (9R,11S)-3,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylic acid?
The canonical SMILES for (9R,11S)-3,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylic acid is CC(C)=C[C@@H]1c2cccc3c2c(cn3C(=O)OC(C)(C)C)C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C.
What is the InChIKey of (9R,11S)-3,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylic acid?
The InChIKey is GZGOTUGCZUBKBV-UXHICEINSA-N. The full InChI is InChI=1S/C26H34N2O6/c1-15(2)12-19-17-10-9-11-18-21(17)16(14-27(18)23(31)33-25(3,4)5)13-20(22(29)30)28(19)24(32)34-26(6,7)8/h9-12,14,19-20H,13H2,1-8H3,(H,29,30)/t19-,20+/m1/s1.
What are the key properties of (9R,11S)-3,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylic acid?
(9R,11S)-3,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylic acid has a molecular weight of 470.57 g/mol, XLogP of 5.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,11S)-3,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylic acid is sourced from PubChem (CID 50900345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).