methyl (15R,17S,19S)-15-ethyl-4,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),13-pentaene-17-carboxylate

C21H24N2O4 — CID 162648805

IUPACmethyl (15R,17S,19S)-15-ethyl-4,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),13-pentaene-17-carboxylate
SMILESCC[C@]12C=CCN3CCc4c(n(c5cc(O)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIInChI=1S/C21H24N2O4/c1-3-20-8-4-9-22-10-7-15-14-6-5-13(24)11-16(14)23(17(15)18(20)22)21(26,12-20)19(25)27-2/h4-6,8,11,18,24,26H,3,7,9-10,12H2,1-2H3/t18-,20+,21+/m1/s1
InChIKeyIQFBLYBJYJZAPZ-GIVPXCGWSA-N
MW368.43 g/mol
LogP2.43
Rot. Bonds2

About methyl (15R,17S,19S)-15-ethyl-4,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),13-pentaene-17-carboxylate

methyl (15R,17S,19S)-15-ethyl-4,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),13-pentaene-17-carboxylate (PubChem CID 162648805) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl (15R,17S,19S)-15-ethyl-4,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),13-pentaene-17-carboxylate.

Molecular Properties

Compound Namemethyl (15R,17S,19S)-15-ethyl-4,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),13-pentaene-17-carboxylate
PubChem CID162648805
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namemethyl (15R,17S,19S)-15-ethyl-4,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),13-pentaene-17-carboxylate
SMILESCC[C@]12C=CCN3CCc4c(n(c5cc(O)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIInChI=1S/C21H24N2O4/c1-3-20-8-4-9-22-10-7-15-14-6-5-13(24)11-16(14)23(17(15)18(20)22)21(26,12-20)19(25)27-2/h4-6,8,11,18,24,26H,3,7,9-10,12H2,1-2H3/t18-,20+,21+/m1/s1
InChIKeyIQFBLYBJYJZAPZ-GIVPXCGWSA-N
XLogP2.43
TPSA74.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (15R,17S,19S)-15-ethyl-4,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),13-pentaene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (15R,17S,19S)-15-ethyl-4,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),13-pentaene-17-carboxylate?
The IUPAC name of methyl (15R,17S,19S)-15-ethyl-4,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),13-pentaene-17-carboxylate (CID 162648805) is methyl (15R,17S,19S)-15-ethyl-4,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),13-pentaene-17-carboxylate.
What is the SMILES notation for methyl (15R,17S,19S)-15-ethyl-4,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),13-pentaene-17-carboxylate?
The canonical SMILES for methyl (15R,17S,19S)-15-ethyl-4,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),13-pentaene-17-carboxylate is CC[C@]12C=CCN3CCc4c(n(c5cc(O)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32.
What is the InChIKey of methyl (15R,17S,19S)-15-ethyl-4,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),13-pentaene-17-carboxylate?
The InChIKey is IQFBLYBJYJZAPZ-GIVPXCGWSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-3-20-8-4-9-22-10-7-15-14-6-5-13(24)11-16(14)23(17(15)18(20)22)21(26,12-20)19(25)27-2/h4-6,8,11,18,24,26H,3,7,9-10,12H2,1-2H3/t18-,20+,21+/m1/s1.
What are the key properties of methyl (15R,17S,19S)-15-ethyl-4,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),13-pentaene-17-carboxylate?
methyl (15R,17S,19S)-15-ethyl-4,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),13-pentaene-17-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (15R,17S,19S)-15-ethyl-4,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),13-pentaene-17-carboxylate is sourced from PubChem (CID 162648805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).