tert-butyl (1S,9S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate;(1S,9S,10R)-tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrobromide

C38H52BrNO4 — CID 163506253

IUPACtert-butyl (1S,9S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate;(1S,9S,10R)-tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrobromide
SMILESBr.CC(C)(C)OC(=O)N1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13.Oc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@@H](CCC3)C2
InChIInChI=1S/C21H29NO3.C17H22O.BrH/c1-20(2,3)25-19(24)22-11-10-21-9-5-4-6-16(21)18(22)12-14-7-8-15(23)13-17(14)21;18-14-7-6-13-10-12-4-3-9-17(16(13)11-14)8-2-1-5-15(12)17;/h7-8,13,16,18,23H,4-6,9-12H2,1-3H3;6-7,11-12,15,18H,1-5,8-10H2;1H/t16-,18+,21+;12-,15+,17-;/m10./s1
InChIKeyPIUCHWUOVSYRSH-QOLZPNCCSA-N
MW666.74 g/mol
LogP9.14
Rot. Bonds

About tert-butyl (1S,9S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate;(1S,9S,10R)-tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrobromide

tert-butyl (1S,9S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate;(1S,9S,10R)-tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrobromide (PubChem CID 163506253) has the molecular formula C38H52BrNO4 and a molecular weight of 666.74 g/mol. Its IUPAC name is tert-butyl (1S,9S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate;(1S,9S,10R)-tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrobromide.

Molecular Properties

Compound Nametert-butyl (1S,9S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate;(1S,9S,10R)-tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrobromide
PubChem CID163506253
Molecular FormulaC38H52BrNO4
Molecular Weight666.74 g/mol
Exact Mass665.31
IUPAC Nametert-butyl (1S,9S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate;(1S,9S,10R)-tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrobromide
SMILESBr.CC(C)(C)OC(=O)N1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13.Oc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@@H](CCC3)C2
InChIInChI=1S/C21H29NO3.C17H22O.BrH/c1-20(2,3)25-19(24)22-11-10-21-9-5-4-6-16(21)18(22)12-14-7-8-15(23)13-17(14)21;18-14-7-6-13-10-12-4-3-9-17(16(13)11-14)8-2-1-5-15(12)17;/h7-8,13,16,18,23H,4-6,9-12H2,1-3H3;6-7,11-12,15,18H,1-5,8-10H2;1H/t16-,18+,21+;12-,15+,17-;/m10./s1
InChIKeyPIUCHWUOVSYRSH-QOLZPNCCSA-N
XLogP9.14
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.74
LogP ≤ 59.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1S,9S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate;(1S,9S,10R)-tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrobromide with MolForge

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Related Compounds

tert-butyl (1R,9R,10R)-4-(3-chloropropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 68576672
benzyl (1S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 131700320
CID 163750901
CID 163750901
(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 5390113
2,2,2-trichloroethyl 4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 159219100
1-(4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl)propan-2-one
CID 71439144
(1S,9S)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 15972750
ethyl (1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 44537524
17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;2,2,2-trifluoroacetic acid
CID 76973205
(1S,9S,10R)-17-propyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 6916720
(1S,9S,10R)-17-(3-methylbutyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 6916395
ethenyl (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate
CID 91507490

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,9S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate;(1S,9S,10R)-tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrobromide?
The IUPAC name of tert-butyl (1S,9S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate;(1S,9S,10R)-tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrobromide (CID 163506253) is tert-butyl (1S,9S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate;(1S,9S,10R)-tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrobromide.
What is the SMILES notation for tert-butyl (1S,9S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate;(1S,9S,10R)-tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrobromide?
The canonical SMILES for tert-butyl (1S,9S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate;(1S,9S,10R)-tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrobromide is Br.CC(C)(C)OC(=O)N1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13.Oc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@@H](CCC3)C2.
What is the InChIKey of tert-butyl (1S,9S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate;(1S,9S,10R)-tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrobromide?
The InChIKey is PIUCHWUOVSYRSH-QOLZPNCCSA-N. The full InChI is InChI=1S/C21H29NO3.C17H22O.BrH/c1-20(2,3)25-19(24)22-11-10-21-9-5-4-6-16(21)18(22)12-14-7-8-15(23)13-17(14)21;18-14-7-6-13-10-12-4-3-9-17(16(13)11-14)8-2-1-5-15(12)17;/h7-8,13,16,18,23H,4-6,9-12H2,1-3H3;6-7,11-12,15,18H,1-5,8-10H2;1H/t16-,18+,21+;12-,15+,17-;/m10./s1.
What are the key properties of tert-butyl (1S,9S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate;(1S,9S,10R)-tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrobromide?
tert-butyl (1S,9S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate;(1S,9S,10R)-tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrobromide has a molecular weight of 666.74 g/mol, XLogP of 9.14, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,9S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate;(1S,9S,10R)-tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrobromide is sourced from PubChem (CID 163506253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).