tert-butyl (2R,7S)-13-(2-formyl-4-methoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate

C26H30N2O4 — CID 10410670

IUPACtert-butyl (2R,7S)-13-(2-formyl-4-methoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
SMILESCOc1ccc(-c2cc3c4c(c2)[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2N4CC3)c(C=O)c1
InChIInChI=1S/C26H30N2O4/c1-26(2,3)32-25(30)27-9-8-23-22(14-27)21-13-17(11-16-7-10-28(23)24(16)21)20-6-5-19(31-4)12-18(20)15-29/h5-6,11-13,15,22-23H,7-10,14H2,1-4H3/t22-,23-/m0/s1
InChIKeyLETPWLLGJFRLRA-GOTSBHOMSA-N
MW434.54 g/mol
LogP4.64
Rot. Bonds3

About tert-butyl (2R,7S)-13-(2-formyl-4-methoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate

tert-butyl (2R,7S)-13-(2-formyl-4-methoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate (PubChem CID 10410670) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is tert-butyl (2R,7S)-13-(2-formyl-4-methoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,7S)-13-(2-formyl-4-methoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
PubChem CID10410670
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Nametert-butyl (2R,7S)-13-(2-formyl-4-methoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
SMILESCOc1ccc(-c2cc3c4c(c2)[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2N4CC3)c(C=O)c1
InChIInChI=1S/C26H30N2O4/c1-26(2,3)32-25(30)27-9-8-23-22(14-27)21-13-17(11-16-7-10-28(23)24(16)21)20-6-5-19(31-4)12-18(20)15-29/h5-6,11-13,15,22-23H,7-10,14H2,1-4H3/t22-,23-/m0/s1
InChIKeyLETPWLLGJFRLRA-GOTSBHOMSA-N
XLogP4.64
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2R,7S)-13-(2-formyl-4-methoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,7R)-13-(2,3-dichlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
CID 23541919
tert-butyl (2S,7R)-13-(2,5-dichlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
CID 10203935
tert-butyl (2S,7R)-13-[2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
CID 10275283
tert-butyl (2S,7R)-13-[2-chloro-4-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
CID 23541925
tert-butyl (11S,16R)-3-[2-(1-hydroxyethyl)-4-methoxyphenyl]-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate
CID 91251570
2-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-5-methoxybenzaldehyde
CID 87832988
tert-butyl (10R,15S)-7-(2,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate
CID 23541944
tert-butyl (11S,16R)-3-[2-chloro-4-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate
CID 23541973
tert-butyl (10R,15S)-7-(3,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate
CID 23541954
tert-butyl (10R,15S)-7-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate
CID 23541963
11-[4-methoxy-2-(trifluoromethyl)phenyl]-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene-6-carboxylic acid
CID 22021845
(2R,7S)-13-(3,4-dimethoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylic acid
CID 69436723

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,7S)-13-(2-formyl-4-methoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate?
The IUPAC name of tert-butyl (2R,7S)-13-(2-formyl-4-methoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate (CID 10410670) is tert-butyl (2R,7S)-13-(2-formyl-4-methoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate.
What is the SMILES notation for tert-butyl (2R,7S)-13-(2-formyl-4-methoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate?
The canonical SMILES for tert-butyl (2R,7S)-13-(2-formyl-4-methoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate is COc1ccc(-c2cc3c4c(c2)[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2N4CC3)c(C=O)c1.
What is the InChIKey of tert-butyl (2R,7S)-13-(2-formyl-4-methoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate?
The InChIKey is LETPWLLGJFRLRA-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-26(2,3)32-25(30)27-9-8-23-22(14-27)21-13-17(11-16-7-10-28(23)24(16)21)20-6-5-19(31-4)12-18(20)15-29/h5-6,11-13,15,22-23H,7-10,14H2,1-4H3/t22-,23-/m0/s1.
What are the key properties of tert-butyl (2R,7S)-13-(2-formyl-4-methoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate?
tert-butyl (2R,7S)-13-(2-formyl-4-methoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate has a molecular weight of 434.54 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,7S)-13-(2-formyl-4-methoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate is sourced from PubChem (CID 10410670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).