[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl benzoate

C27H28N2O2 — CID 162650567

IUPAC[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl benzoate
SMILESCC[C@@]12C=C(COC(=O)c3ccccc3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIInChI=1S/C27H28N2O2/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/h3-7,9-12,17,25H,2,8,13-16,18H2,1H3/t25-,27+/m1/s1
InChIKeyVJRSALGXGBVSRT-VPUSJEBWSA-N
MW412.53 g/mol
LogP5.44
Rot. Bonds4

About [(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl benzoate

[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl benzoate (PubChem CID 162650567) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is [(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl benzoate.

Molecular Properties

Compound Name[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl benzoate
PubChem CID162650567
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl benzoate
SMILESCC[C@@]12C=C(COC(=O)c3ccccc3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIInChI=1S/C27H28N2O2/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/h3-7,9-12,17,25H,2,8,13-16,18H2,1H3/t25-,27+/m1/s1
InChIKeyVJRSALGXGBVSRT-VPUSJEBWSA-N
XLogP5.44
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl benzoate?
The IUPAC name of [(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl benzoate (CID 162650567) is [(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl benzoate.
What is the SMILES notation for [(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl benzoate?
The canonical SMILES for [(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl benzoate is CC[C@@]12C=C(COC(=O)c3ccccc3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42.
What is the InChIKey of [(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl benzoate?
The InChIKey is VJRSALGXGBVSRT-VPUSJEBWSA-N. The full InChI is InChI=1S/C27H28N2O2/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/h3-7,9-12,17,25H,2,8,13-16,18H2,1H3/t25-,27+/m1/s1.
What are the key properties of [(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl benzoate?
[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl benzoate has a molecular weight of 412.53 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl benzoate is sourced from PubChem (CID 162650567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).