2-[[(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]isoindole-1,3-dione

C28H27N3O2 — CID 11729833

IUPAC2-[[(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]isoindole-1,3-dione
SMILESCC[C@@]12C=C(CN3C(=O)c4ccccc4C3=O)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIInChI=1S/C28H27N3O2/c1-2-28-13-7-14-29-15-12-20-19-8-5-6-11-23(19)31(24(20)25(28)29)18(16-28)17-30-26(32)21-9-3-4-10-22(21)27(30)33/h3-6,8-11,16,25H,2,7,12-15,17H2,1H3/t25-,28+/m1/s1
InChIKeyCQJLVFWZQPGYMB-NAKRPHOHSA-N
MW437.54 g/mol
LogP4.88
Rot. Bonds3

About 2-[[(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]isoindole-1,3-dione

2-[[(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]isoindole-1,3-dione (PubChem CID 11729833) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-[[(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]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(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]isoindole-1,3-dione
PubChem CID11729833
Molecular FormulaC28H27N3O2
Molecular Weight437.54 g/mol
Exact Mass437.21
IUPAC Name2-[[(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]isoindole-1,3-dione
SMILESCC[C@@]12C=C(CN3C(=O)c4ccccc4C3=O)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIInChI=1S/C28H27N3O2/c1-2-28-13-7-14-29-15-12-20-19-8-5-6-11-23(19)31(24(20)25(28)29)18(16-28)17-30-26(32)21-9-3-4-10-22(21)27(30)33/h3-6,8-11,16,25H,2,7,12-15,17H2,1H3/t25-,28+/m1/s1
InChIKeyCQJLVFWZQPGYMB-NAKRPHOHSA-N
XLogP4.88
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(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]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(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]isoindole-1,3-dione?
The IUPAC name of 2-[[(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]isoindole-1,3-dione (CID 11729833) is 2-[[(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]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(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]isoindole-1,3-dione?
The canonical SMILES for 2-[[(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]isoindole-1,3-dione is CC[C@@]12C=C(CN3C(=O)c4ccccc4C3=O)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42.
What is the InChIKey of 2-[[(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]isoindole-1,3-dione?
The InChIKey is CQJLVFWZQPGYMB-NAKRPHOHSA-N. The full InChI is InChI=1S/C28H27N3O2/c1-2-28-13-7-14-29-15-12-20-19-8-5-6-11-23(19)31(24(20)25(28)29)18(16-28)17-30-26(32)21-9-3-4-10-22(21)27(30)33/h3-6,8-11,16,25H,2,7,12-15,17H2,1H3/t25-,28+/m1/s1.
What are the key properties of 2-[[(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]isoindole-1,3-dione?
2-[[(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]isoindole-1,3-dione has a molecular weight of 437.54 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(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]isoindole-1,3-dione is sourced from PubChem (CID 11729833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).