tert-butyl (1S,9S,11S,13S,17R)-5-methoxy-11-methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3,5-triene-14-carboxylate

C22H32N2O3 — CID 139115624

IUPACtert-butyl (1S,9S,11S,13S,17R)-5-methoxy-11-methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3,5-triene-14-carboxylate
SMILESCOc1ccc2c(n1)C[C@@H]1C[C@H](C)C[C@H]3[C@@H]1C[C@@H]2CN3C(=O)OC(C)(C)C
InChIInChI=1S/C22H32N2O3/c1-13-8-14-11-18-16(6-7-20(23-18)26-5)15-10-17(14)19(9-13)24(12-15)21(25)27-22(2,3)4/h6-7,13-15,17,19H,8-12H2,1-5H3/t13-,14-,15+,17+,19-/m0/s1
InChIKeySXDYPPYQAVOTRR-LSIDRNEPSA-N
MW372.51 g/mol
LogP4.40
Rot. Bonds1

About tert-butyl (1S,9S,11S,13S,17R)-5-methoxy-11-methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3,5-triene-14-carboxylate

tert-butyl (1S,9S,11S,13S,17R)-5-methoxy-11-methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3,5-triene-14-carboxylate (PubChem CID 139115624) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is tert-butyl (1S,9S,11S,13S,17R)-5-methoxy-11-methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3,5-triene-14-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,9S,11S,13S,17R)-5-methoxy-11-methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3,5-triene-14-carboxylate
PubChem CID139115624
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Nametert-butyl (1S,9S,11S,13S,17R)-5-methoxy-11-methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3,5-triene-14-carboxylate
SMILESCOc1ccc2c(n1)C[C@@H]1C[C@H](C)C[C@H]3[C@@H]1C[C@@H]2CN3C(=O)OC(C)(C)C
InChIInChI=1S/C22H32N2O3/c1-13-8-14-11-18-16(6-7-20(23-18)26-5)15-10-17(14)19(9-13)24(12-15)21(25)27-22(2,3)4/h6-7,13-15,17,19H,8-12H2,1-5H3/t13-,14-,15+,17+,19-/m0/s1
InChIKeySXDYPPYQAVOTRR-LSIDRNEPSA-N
XLogP4.40
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1S,9S,11S,13S,17R)-5-methoxy-11-methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3,5-triene-14-carboxylate with MolForge

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Related Compounds

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CID 124710107
tert-butyl (1S,4S,6R,8R,9S,11R,13R)-10,10-dibromo-6,11-dimethyl-3-azatetracyclo[6.3.2.04,13.09,11]tridecane-3-carboxylate
CID 134944015
tert-butyl (3R)-3-[(3-amino-6-methoxy-2-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 156847970
tert-butyl (1S,5R)-5-amino-2-azabicyclo[2.2.0]hexane-2-carboxylate
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tert-butyl 4-amino-2-azabicyclo[4.1.0]heptane-2-carboxylate
CID 117045380
tert-butyl (2R)-4-(5-cyclopropyl-6-methoxy-2-pyridinyl)-2-methylpiperazine-1-carboxylate
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tert-butyl 5-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 118622788
tert-butyl (2S,5S)-2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-5-methyl-3-oxopiperidine-1-carboxylate
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tert-butyl (1R,5R,6S)-6-hydroxy-2-azabicyclo[3.2.0]heptane-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,9S,11S,13S,17R)-5-methoxy-11-methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3,5-triene-14-carboxylate?
The IUPAC name of tert-butyl (1S,9S,11S,13S,17R)-5-methoxy-11-methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3,5-triene-14-carboxylate (CID 139115624) is tert-butyl (1S,9S,11S,13S,17R)-5-methoxy-11-methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3,5-triene-14-carboxylate.
What is the SMILES notation for tert-butyl (1S,9S,11S,13S,17R)-5-methoxy-11-methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3,5-triene-14-carboxylate?
The canonical SMILES for tert-butyl (1S,9S,11S,13S,17R)-5-methoxy-11-methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3,5-triene-14-carboxylate is COc1ccc2c(n1)C[C@@H]1C[C@H](C)C[C@H]3[C@@H]1C[C@@H]2CN3C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,9S,11S,13S,17R)-5-methoxy-11-methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3,5-triene-14-carboxylate?
The InChIKey is SXDYPPYQAVOTRR-LSIDRNEPSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-13-8-14-11-18-16(6-7-20(23-18)26-5)15-10-17(14)19(9-13)24(12-15)21(25)27-22(2,3)4/h6-7,13-15,17,19H,8-12H2,1-5H3/t13-,14-,15+,17+,19-/m0/s1.
What are the key properties of tert-butyl (1S,9S,11S,13S,17R)-5-methoxy-11-methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3,5-triene-14-carboxylate?
tert-butyl (1S,9S,11S,13S,17R)-5-methoxy-11-methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3,5-triene-14-carboxylate has a molecular weight of 372.51 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,9S,11S,13S,17R)-5-methoxy-11-methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3,5-triene-14-carboxylate is sourced from PubChem (CID 139115624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).