methyl (1R,17S)-4-bromo-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate

C20H23BrN2O2 — CID 170342575

IUPACmethyl (1R,17S)-4-bromo-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
SMILESCCC1CN2CC[C@]34C(=C(C(=O)OC)C1C[C@H]23)Nc1ccc(Br)cc14
InChIInChI=1S/C20H23BrN2O2/c1-3-11-10-23-7-6-20-14-8-12(21)4-5-15(14)22-18(20)17(19(24)25-2)13(11)9-16(20)23/h4-5,8,11,13,16,22H,3,6-7,9-10H2,1-2H3/t11?,13?,16-,20+/m0/s1
InChIKeyHHYWJDDNRNFODD-JBTUDBPTSA-N
MW403.32 g/mol
LogP3.67
Rot. Bonds2

About methyl (1R,17S)-4-bromo-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate

methyl (1R,17S)-4-bromo-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate (PubChem CID 170342575) has the molecular formula C20H23BrN2O2 and a molecular weight of 403.32 g/mol. Its IUPAC name is methyl (1R,17S)-4-bromo-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,17S)-4-bromo-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
PubChem CID170342575
Molecular FormulaC20H23BrN2O2
Molecular Weight403.32 g/mol
Exact Mass402.09
IUPAC Namemethyl (1R,17S)-4-bromo-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
SMILESCCC1CN2CC[C@]34C(=C(C(=O)OC)C1C[C@H]23)Nc1ccc(Br)cc14
InChIInChI=1S/C20H23BrN2O2/c1-3-11-10-23-7-6-20-14-8-12(21)4-5-15(14)22-18(20)17(19(24)25-2)13(11)9-16(20)23/h4-5,8,11,13,16,22H,3,6-7,9-10H2,1-2H3/t11?,13?,16-,20+/m0/s1
InChIKeyHHYWJDDNRNFODD-JBTUDBPTSA-N
XLogP3.67
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1R,17S)-4-bromo-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,17S)-4-bromo-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate?
The IUPAC name of methyl (1R,17S)-4-bromo-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate (CID 170342575) is methyl (1R,17S)-4-bromo-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate.
What is the SMILES notation for methyl (1R,17S)-4-bromo-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate?
The canonical SMILES for methyl (1R,17S)-4-bromo-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate is CCC1CN2CC[C@]34C(=C(C(=O)OC)C1C[C@H]23)Nc1ccc(Br)cc14.
What is the InChIKey of methyl (1R,17S)-4-bromo-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate?
The InChIKey is HHYWJDDNRNFODD-JBTUDBPTSA-N. The full InChI is InChI=1S/C20H23BrN2O2/c1-3-11-10-23-7-6-20-14-8-12(21)4-5-15(14)22-18(20)17(19(24)25-2)13(11)9-16(20)23/h4-5,8,11,13,16,22H,3,6-7,9-10H2,1-2H3/t11?,13?,16-,20+/m0/s1.
What are the key properties of methyl (1R,17S)-4-bromo-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate?
methyl (1R,17S)-4-bromo-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate has a molecular weight of 403.32 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,17S)-4-bromo-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate is sourced from PubChem (CID 170342575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).