methyl (1R,9S,13S,14R,15S)-14-(aminomethyl)-5-methoxy-15-methyl-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-9-carboxylate

C20H26N2O4 — CID 71730830

IUPACmethyl (1R,9S,13S,14R,15S)-14-(aminomethyl)-5-methoxy-15-methyl-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-9-carboxylate
SMILESCOC(=O)[C@@H]1Cc2cc(OC)ccc2[C@@]23C[C@H](C)[C@@H](CN)[C@@H]2CC(=O)N13
InChIInChI=1S/C20H26N2O4/c1-11-9-20-15-5-4-13(25-2)6-12(15)7-17(19(24)26-3)22(20)18(23)8-16(20)14(11)10-21/h4-6,11,14,16-17H,7-10,21H2,1-3H3/t11-,14+,16-,17-,20-/m0/s1
InChIKeyLYHGBBPRAFIMKM-BGRTYJHDSA-N
MW358.44 g/mol
LogP1.45
Rot. Bonds3

About methyl (1R,9S,13S,14R,15S)-14-(aminomethyl)-5-methoxy-15-methyl-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-9-carboxylate

methyl (1R,9S,13S,14R,15S)-14-(aminomethyl)-5-methoxy-15-methyl-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-9-carboxylate (PubChem CID 71730830) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is methyl (1R,9S,13S,14R,15S)-14-(aminomethyl)-5-methoxy-15-methyl-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-9-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9S,13S,14R,15S)-14-(aminomethyl)-5-methoxy-15-methyl-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-9-carboxylate
PubChem CID71730830
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Namemethyl (1R,9S,13S,14R,15S)-14-(aminomethyl)-5-methoxy-15-methyl-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-9-carboxylate
SMILESCOC(=O)[C@@H]1Cc2cc(OC)ccc2[C@@]23C[C@H](C)[C@@H](CN)[C@@H]2CC(=O)N13
InChIInChI=1S/C20H26N2O4/c1-11-9-20-15-5-4-13(25-2)6-12(15)7-17(19(24)26-3)22(20)18(23)8-16(20)14(11)10-21/h4-6,11,14,16-17H,7-10,21H2,1-3H3/t11-,14+,16-,17-,20-/m0/s1
InChIKeyLYHGBBPRAFIMKM-BGRTYJHDSA-N
XLogP1.45
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1R,9S,13S,14R,15S)-14-(aminomethyl)-5-methoxy-15-methyl-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,9S,13S,14R,15S)-14-(aminomethyl)-5-methoxy-15-methyl-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-9-carboxylate?
The IUPAC name of methyl (1R,9S,13S,14R,15S)-14-(aminomethyl)-5-methoxy-15-methyl-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-9-carboxylate (CID 71730830) is methyl (1R,9S,13S,14R,15S)-14-(aminomethyl)-5-methoxy-15-methyl-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-9-carboxylate.
What is the SMILES notation for methyl (1R,9S,13S,14R,15S)-14-(aminomethyl)-5-methoxy-15-methyl-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-9-carboxylate?
The canonical SMILES for methyl (1R,9S,13S,14R,15S)-14-(aminomethyl)-5-methoxy-15-methyl-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-9-carboxylate is COC(=O)[C@@H]1Cc2cc(OC)ccc2[C@@]23C[C@H](C)[C@@H](CN)[C@@H]2CC(=O)N13.
What is the InChIKey of methyl (1R,9S,13S,14R,15S)-14-(aminomethyl)-5-methoxy-15-methyl-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-9-carboxylate?
The InChIKey is LYHGBBPRAFIMKM-BGRTYJHDSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-11-9-20-15-5-4-13(25-2)6-12(15)7-17(19(24)26-3)22(20)18(23)8-16(20)14(11)10-21/h4-6,11,14,16-17H,7-10,21H2,1-3H3/t11-,14+,16-,17-,20-/m0/s1.
What are the key properties of methyl (1R,9S,13S,14R,15S)-14-(aminomethyl)-5-methoxy-15-methyl-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-9-carboxylate?
methyl (1R,9S,13S,14R,15S)-14-(aminomethyl)-5-methoxy-15-methyl-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-9-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9S,13S,14R,15S)-14-(aminomethyl)-5-methoxy-15-methyl-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-9-carboxylate is sourced from PubChem (CID 71730830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).