methyl (13S,15S,17R,19R)-15-ethyl-13,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate

C21H26N2O4 — CID 101436140

About methyl (13S,15S,17R,19R)-15-ethyl-13,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate

methyl (13S,15S,17R,19R)-15-ethyl-13,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate (PubChem CID 101436140) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is methyl (13S,15S,17R,19R)-15-ethyl-13,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate.

Molecular Properties

• Compound Name: methyl (13S,15S,17R,19R)-15-ethyl-13,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
• PubChem CID: 101436140
• Molecular Formula: C21H26N2O4
• Molecular Weight: 370.45 g/mol
• Exact Mass: 370.19
• IUPAC Name: methyl (13S,15S,17R,19R)-15-ethyl-13,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
• SMILES: CC[C@]12C[C@H](O)CN3CCc4c(n(c5ccccc45)[C@](O)(C(=O)OC)C1)[C@H]32
• InChI: InChI=1S/C21H26N2O4/c1-3-20-10-13(24)11-22-9-8-15-14-6-4-5-7-16(14)23(17(15)18(20)22)21(26,12-20)19(25)27-2/h4-7,13,18,24,26H,3,8-12H2,1-2H3/t13-,18-,20-,21+/m0/s1
• InChIKey: ZDYLDNUNSYRXBU-AUXSQSTDSA-N
• XLogP: 1.92
• TPSA: 74.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.45
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (13S,15S,17R,19R)-15-ethyl-13,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate?

The IUPAC name of methyl (13S,15S,17R,19R)-15-ethyl-13,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate (CID 101436140) is methyl (13S,15S,17R,19R)-15-ethyl-13,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate.

What is the SMILES notation for methyl (13S,15S,17R,19R)-15-ethyl-13,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate?

The canonical SMILES for methyl (13S,15S,17R,19R)-15-ethyl-13,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate is CC[C@]12C[C@H](O)CN3CCc4c(n(c5ccccc45)[C@](O)(C(=O)OC)C1)[C@H]32.

What is the InChIKey of methyl (13S,15S,17R,19R)-15-ethyl-13,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate?

The InChIKey is ZDYLDNUNSYRXBU-AUXSQSTDSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-3-20-10-13(24)11-22-9-8-15-14-6-4-5-7-16(14)23(17(15)18(20)22)21(26,12-20)19(25)27-2/h4-7,13,18,24,26H,3,8-12H2,1-2H3/t13-,18-,20-,21+/m0/s1.

What are the key properties of methyl (13S,15S,17R,19R)-15-ethyl-13,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate?

methyl (13S,15S,17R,19R)-15-ethyl-13,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (13S,15S,17R,19R)-15-ethyl-13,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate is sourced from PubChem (CID 101436140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).