tert-butyl (1R,9R,12R)-12-ethenyl-13-(2-hydroxyethyl)-4-methoxy-8,13-diazapentacyclo[10.3.2.01,9.02,7.09,16]heptadeca-2(7),3,5-triene-8-carboxylate

C25H34N2O4 — CID 102113031

IUPACtert-butyl (1R,9R,12R)-12-ethenyl-13-(2-hydroxyethyl)-4-methoxy-8,13-diazapentacyclo[10.3.2.01,9.02,7.09,16]heptadeca-2(7),3,5-triene-8-carboxylate
SMILESC=C[C@@]12CC[C@@]34C(C1)[C@]3(CCN2CCO)c1cc(OC)ccc1N4C(=O)OC(C)(C)C
InChIInChI=1S/C25H34N2O4/c1-6-23-9-10-25-20(16-23)24(25,11-12-26(23)13-14-28)18-15-17(30-5)7-8-19(18)27(25)21(29)31-22(2,3)4/h6-8,15,20,28H,1,9-14,16H2,2-5H3/t20?,23-,24+,25-/m1/s1
InChIKeyZQSCCTBPABXRLK-IQNLPGKKSA-N
MW426.56 g/mol
LogP3.86
Rot. Bonds4

About tert-butyl (1R,9R,12R)-12-ethenyl-13-(2-hydroxyethyl)-4-methoxy-8,13-diazapentacyclo[10.3.2.01,9.02,7.09,16]heptadeca-2(7),3,5-triene-8-carboxylate

tert-butyl (1R,9R,12R)-12-ethenyl-13-(2-hydroxyethyl)-4-methoxy-8,13-diazapentacyclo[10.3.2.01,9.02,7.09,16]heptadeca-2(7),3,5-triene-8-carboxylate (PubChem CID 102113031) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is tert-butyl (1R,9R,12R)-12-ethenyl-13-(2-hydroxyethyl)-4-methoxy-8,13-diazapentacyclo[10.3.2.01,9.02,7.09,16]heptadeca-2(7),3,5-triene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,9R,12R)-12-ethenyl-13-(2-hydroxyethyl)-4-methoxy-8,13-diazapentacyclo[10.3.2.01,9.02,7.09,16]heptadeca-2(7),3,5-triene-8-carboxylate
PubChem CID102113031
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Nametert-butyl (1R,9R,12R)-12-ethenyl-13-(2-hydroxyethyl)-4-methoxy-8,13-diazapentacyclo[10.3.2.01,9.02,7.09,16]heptadeca-2(7),3,5-triene-8-carboxylate
SMILESC=C[C@@]12CC[C@@]34C(C1)[C@]3(CCN2CCO)c1cc(OC)ccc1N4C(=O)OC(C)(C)C
InChIInChI=1S/C25H34N2O4/c1-6-23-9-10-25-20(16-23)24(25,11-12-26(23)13-14-28)18-15-17(30-5)7-8-19(18)27(25)21(29)31-22(2,3)4/h6-8,15,20,28H,1,9-14,16H2,2-5H3/t20?,23-,24+,25-/m1/s1
InChIKeyZQSCCTBPABXRLK-IQNLPGKKSA-N
XLogP3.86
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,9R,12R)-12-ethenyl-13-(2-hydroxyethyl)-4-methoxy-8,13-diazapentacyclo[10.3.2.01,9.02,7.09,16]heptadeca-2(7),3,5-triene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,9R,12R)-12-ethenyl-13-(2-hydroxyethyl)-4-methoxy-8,13-diazapentacyclo[10.3.2.01,9.02,7.09,16]heptadeca-2(7),3,5-triene-8-carboxylate?
The IUPAC name of tert-butyl (1R,9R,12R)-12-ethenyl-13-(2-hydroxyethyl)-4-methoxy-8,13-diazapentacyclo[10.3.2.01,9.02,7.09,16]heptadeca-2(7),3,5-triene-8-carboxylate (CID 102113031) is tert-butyl (1R,9R,12R)-12-ethenyl-13-(2-hydroxyethyl)-4-methoxy-8,13-diazapentacyclo[10.3.2.01,9.02,7.09,16]heptadeca-2(7),3,5-triene-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,9R,12R)-12-ethenyl-13-(2-hydroxyethyl)-4-methoxy-8,13-diazapentacyclo[10.3.2.01,9.02,7.09,16]heptadeca-2(7),3,5-triene-8-carboxylate?
The canonical SMILES for tert-butyl (1R,9R,12R)-12-ethenyl-13-(2-hydroxyethyl)-4-methoxy-8,13-diazapentacyclo[10.3.2.01,9.02,7.09,16]heptadeca-2(7),3,5-triene-8-carboxylate is C=C[C@@]12CC[C@@]34C(C1)[C@]3(CCN2CCO)c1cc(OC)ccc1N4C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,9R,12R)-12-ethenyl-13-(2-hydroxyethyl)-4-methoxy-8,13-diazapentacyclo[10.3.2.01,9.02,7.09,16]heptadeca-2(7),3,5-triene-8-carboxylate?
The InChIKey is ZQSCCTBPABXRLK-IQNLPGKKSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-6-23-9-10-25-20(16-23)24(25,11-12-26(23)13-14-28)18-15-17(30-5)7-8-19(18)27(25)21(29)31-22(2,3)4/h6-8,15,20,28H,1,9-14,16H2,2-5H3/t20?,23-,24+,25-/m1/s1.
What are the key properties of tert-butyl (1R,9R,12R)-12-ethenyl-13-(2-hydroxyethyl)-4-methoxy-8,13-diazapentacyclo[10.3.2.01,9.02,7.09,16]heptadeca-2(7),3,5-triene-8-carboxylate?
tert-butyl (1R,9R,12R)-12-ethenyl-13-(2-hydroxyethyl)-4-methoxy-8,13-diazapentacyclo[10.3.2.01,9.02,7.09,16]heptadeca-2(7),3,5-triene-8-carboxylate has a molecular weight of 426.56 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,9R,12R)-12-ethenyl-13-(2-hydroxyethyl)-4-methoxy-8,13-diazapentacyclo[10.3.2.01,9.02,7.09,16]heptadeca-2(7),3,5-triene-8-carboxylate is sourced from PubChem (CID 102113031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).