methyl (1R,9R,12R,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2(7),3,5-triene-18-carboxylate

C22H28N2O3 — CID 162903042

About methyl (1R,9R,12R,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2(7),3,5-triene-18-carboxylate

methyl (1R,9R,12R,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2(7),3,5-triene-18-carboxylate (PubChem CID 162903042) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is methyl (1R,9R,12R,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2(7),3,5-triene-18-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,9R,12R,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2(7),3,5-triene-18-carboxylate
• PubChem CID: 162903042
• Molecular Formula: C22H28N2O3
• Molecular Weight: 368.48 g/mol
• Exact Mass: 368.21
• IUPAC Name: methyl (1R,9R,12R,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2(7),3,5-triene-18-carboxylate
• SMILES: CC=C1CN2CC[C@@]34c5cc(OC)ccc5N(C)[C@@]23CC[C@@H]1[C@@H]4C(=O)OC
• InChI: InChI=1S/C22H28N2O3/c1-5-14-13-24-11-10-21-17-12-15(26-3)6-7-18(17)23(2)22(21,24)9-8-16(14)19(21)20(25)27-4/h5-7,12,16,19H,8-11,13H2,1-4H3/t16-,19+,21-,22-/m0/s1
• InChIKey: LEWDAIUYDSBFND-NHRGSCSFSA-N
• XLogP: 2.94
• TPSA: 42.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.48
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,12R,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2(7),3,5-triene-18-carboxylate?

The IUPAC name of methyl (1R,9R,12R,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2(7),3,5-triene-18-carboxylate (CID 162903042) is methyl (1R,9R,12R,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2(7),3,5-triene-18-carboxylate.

What is the SMILES notation for methyl (1R,9R,12R,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2(7),3,5-triene-18-carboxylate?

The canonical SMILES for methyl (1R,9R,12R,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2(7),3,5-triene-18-carboxylate is CC=C1CN2CC[C@@]34c5cc(OC)ccc5N(C)[C@@]23CC[C@@H]1[C@@H]4C(=O)OC.

What is the InChIKey of methyl (1R,9R,12R,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2(7),3,5-triene-18-carboxylate?

The InChIKey is LEWDAIUYDSBFND-NHRGSCSFSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-5-14-13-24-11-10-21-17-12-15(26-3)6-7-18(17)23(2)22(21,24)9-8-16(14)19(21)20(25)27-4/h5-7,12,16,19H,8-11,13H2,1-4H3/t16-,19+,21-,22-/m0/s1.

What are the key properties of methyl (1R,9R,12R,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2(7),3,5-triene-18-carboxylate?

methyl (1R,9R,12R,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2(7),3,5-triene-18-carboxylate has a molecular weight of 368.48 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,9R,12R,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2(7),3,5-triene-18-carboxylate is sourced from PubChem (CID 162903042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).