(1S,2R,6S)-2,6,15-trimethyl-13,15-diazapentacyclo[11.8.0.01,6.07,12.016,21]henicosa-7,9,11,16,18,20-hexaen-14-one

C22H24N2O — CID 164678060

IUPAC(1S,2R,6S)-2,6,15-trimethyl-13,15-diazapentacyclo[11.8.0.01,6.07,12.016,21]henicosa-7,9,11,16,18,20-hexaen-14-one
SMILESC[C@@H]1CCC[C@@]2(C)c3ccccc3N3C(=O)N(C)c4ccccc4[C@@]132
InChIInChI=1S/C22H24N2O/c1-15-9-8-14-21(2)16-10-4-7-13-19(16)24-20(25)23(3)18-12-6-5-11-17(18)22(15,21)24/h4-7,10-13,15H,8-9,14H2,1-3H3/t15-,21+,22-/m1/s1
InChIKeyPUTUJCHNCISNNF-KBJGYGKASA-N
MW332.45 g/mol
LogP5.05
Rot. Bonds

About (1S,2R,6S)-2,6,15-trimethyl-13,15-diazapentacyclo[11.8.0.01,6.07,12.016,21]henicosa-7,9,11,16,18,20-hexaen-14-one

(1S,2R,6S)-2,6,15-trimethyl-13,15-diazapentacyclo[11.8.0.01,6.07,12.016,21]henicosa-7,9,11,16,18,20-hexaen-14-one (PubChem CID 164678060) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is (1S,2R,6S)-2,6,15-trimethyl-13,15-diazapentacyclo[11.8.0.01,6.07,12.016,21]henicosa-7,9,11,16,18,20-hexaen-14-one.

Molecular Properties

Compound Name(1S,2R,6S)-2,6,15-trimethyl-13,15-diazapentacyclo[11.8.0.01,6.07,12.016,21]henicosa-7,9,11,16,18,20-hexaen-14-one
PubChem CID164678060
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name(1S,2R,6S)-2,6,15-trimethyl-13,15-diazapentacyclo[11.8.0.01,6.07,12.016,21]henicosa-7,9,11,16,18,20-hexaen-14-one
SMILESC[C@@H]1CCC[C@@]2(C)c3ccccc3N3C(=O)N(C)c4ccccc4[C@@]132
InChIInChI=1S/C22H24N2O/c1-15-9-8-14-21(2)16-10-4-7-13-19(16)24-20(25)23(3)18-12-6-5-11-17(18)22(15,21)24/h4-7,10-13,15H,8-9,14H2,1-3H3/t15-,21+,22-/m1/s1
InChIKeyPUTUJCHNCISNNF-KBJGYGKASA-N
XLogP5.05
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.45
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,2R,6S)-2,6,15-trimethyl-13,15-diazapentacyclo[11.8.0.01,6.07,12.016,21]henicosa-7,9,11,16,18,20-hexaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S)-2,6,15-trimethyl-13,15-diazapentacyclo[11.8.0.01,6.07,12.016,21]henicosa-7,9,11,16,18,20-hexaen-14-one?
The IUPAC name of (1S,2R,6S)-2,6,15-trimethyl-13,15-diazapentacyclo[11.8.0.01,6.07,12.016,21]henicosa-7,9,11,16,18,20-hexaen-14-one (CID 164678060) is (1S,2R,6S)-2,6,15-trimethyl-13,15-diazapentacyclo[11.8.0.01,6.07,12.016,21]henicosa-7,9,11,16,18,20-hexaen-14-one.
What is the SMILES notation for (1S,2R,6S)-2,6,15-trimethyl-13,15-diazapentacyclo[11.8.0.01,6.07,12.016,21]henicosa-7,9,11,16,18,20-hexaen-14-one?
The canonical SMILES for (1S,2R,6S)-2,6,15-trimethyl-13,15-diazapentacyclo[11.8.0.01,6.07,12.016,21]henicosa-7,9,11,16,18,20-hexaen-14-one is C[C@@H]1CCC[C@@]2(C)c3ccccc3N3C(=O)N(C)c4ccccc4[C@@]132.
What is the InChIKey of (1S,2R,6S)-2,6,15-trimethyl-13,15-diazapentacyclo[11.8.0.01,6.07,12.016,21]henicosa-7,9,11,16,18,20-hexaen-14-one?
The InChIKey is PUTUJCHNCISNNF-KBJGYGKASA-N. The full InChI is InChI=1S/C22H24N2O/c1-15-9-8-14-21(2)16-10-4-7-13-19(16)24-20(25)23(3)18-12-6-5-11-17(18)22(15,21)24/h4-7,10-13,15H,8-9,14H2,1-3H3/t15-,21+,22-/m1/s1.
What are the key properties of (1S,2R,6S)-2,6,15-trimethyl-13,15-diazapentacyclo[11.8.0.01,6.07,12.016,21]henicosa-7,9,11,16,18,20-hexaen-14-one?
(1S,2R,6S)-2,6,15-trimethyl-13,15-diazapentacyclo[11.8.0.01,6.07,12.016,21]henicosa-7,9,11,16,18,20-hexaen-14-one has a molecular weight of 332.45 g/mol, XLogP of 5.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S)-2,6,15-trimethyl-13,15-diazapentacyclo[11.8.0.01,6.07,12.016,21]henicosa-7,9,11,16,18,20-hexaen-14-one is sourced from PubChem (CID 164678060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).