[(15R,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methyl benzoate

C27H30N2O2 — CID 70394529

IUPAC[(15R,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methyl benzoate
SMILESCC[C@@]12CCCN3CCc4c(n(c5ccccc45)[C@@H](COC(=O)c4ccccc4)C1)[C@@H]32
InChIInChI=1S/C27H30N2O2/c1-2-27-14-8-15-28-16-13-22-21-11-6-7-12-23(21)29(24(22)25(27)28)20(17-27)18-31-26(30)19-9-4-3-5-10-19/h3-7,9-12,20,25H,2,8,13-18H2,1H3/t20-,25-,27-/m1/s1
InChIKeyUFQAAXYOGAVYIO-CMTYHFORSA-N
MW414.55 g/mol
LogP5.53
Rot. Bonds4

About [(15R,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methyl benzoate

[(15R,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methyl benzoate (PubChem CID 70394529) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is [(15R,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methyl benzoate.

Molecular Properties

Compound Name[(15R,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methyl benzoate
PubChem CID70394529
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name[(15R,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methyl benzoate
SMILESCC[C@@]12CCCN3CCc4c(n(c5ccccc45)[C@@H](COC(=O)c4ccccc4)C1)[C@@H]32
InChIInChI=1S/C27H30N2O2/c1-2-27-14-8-15-28-16-13-22-21-11-6-7-12-23(21)29(24(22)25(27)28)20(17-27)18-31-26(30)19-9-4-3-5-10-19/h3-7,9-12,20,25H,2,8,13-18H2,1H3/t20-,25-,27-/m1/s1
InChIKeyUFQAAXYOGAVYIO-CMTYHFORSA-N
XLogP5.53
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(15R,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methyl benzoate with MolForge

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Related Compounds

(15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl)methanol
CID 628233
methyl (15S,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
CID 10472322
15-ethyl-17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene
CID 14825826
1-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 70622750
1,1,2,2,2-pentadeuterioethyl (15S,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
CID 169438439
[(2R)-2-hydroxypropyl] (15S,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
CID 76968501
methyl (15R,17R)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
CID 16757745
methyl (15R,17R,19R)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
CID 6546955
(15R,17S,19S)-15-(2-hydroxyethyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ol
CID 11045206
15-(2-hydroxyethyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ol
CID 73006730
cyclohexyl-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methanamine;4-methylbenzenesulfonic acid
CID 88808274
methyl (1R,9R,16R,18R,21S)-6-[(15R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate
CID 10258478

Frequently Asked Questions

What is the IUPAC name of [(15R,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methyl benzoate?
The IUPAC name of [(15R,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methyl benzoate (CID 70394529) is [(15R,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methyl benzoate.
What is the SMILES notation for [(15R,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methyl benzoate?
The canonical SMILES for [(15R,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methyl benzoate is CC[C@@]12CCCN3CCc4c(n(c5ccccc45)[C@@H](COC(=O)c4ccccc4)C1)[C@@H]32.
What is the InChIKey of [(15R,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methyl benzoate?
The InChIKey is UFQAAXYOGAVYIO-CMTYHFORSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-2-27-14-8-15-28-16-13-22-21-11-6-7-12-23(21)29(24(22)25(27)28)20(17-27)18-31-26(30)19-9-4-3-5-10-19/h3-7,9-12,20,25H,2,8,13-18H2,1H3/t20-,25-,27-/m1/s1.
What are the key properties of [(15R,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methyl benzoate?
[(15R,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methyl benzoate has a molecular weight of 414.55 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(15R,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methyl benzoate is sourced from PubChem (CID 70394529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).