(1S,4R,7S,9R)-4-[(2S)-butan-2-yl]-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

C22H29N3O2 — CID 10785199

IUPAC(1S,4R,7S,9R)-4-[(2S)-butan-2-yl]-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESC=CC(C)(C)[C@@]12C[C@H]3C(=O)N[C@H]([C@@H](C)CC)C(=O)N3[C@@H]1Nc1ccccc12
InChIInChI=1S/C22H29N3O2/c1-6-13(3)17-19(27)25-16(18(26)24-17)12-22(21(4,5)7-2)14-10-8-9-11-15(14)23-20(22)25/h7-11,13,16-17,20,23H,2,6,12H2,1,3-5H3,(H,24,26)/t13-,16-,17+,20-,22+/m0/s1
InChIKeyXOXYXMVEUVFULA-LUJURKOVSA-N
MW367.49 g/mol
LogP3.03
Rot. Bonds4

About (1S,4R,7S,9R)-4-[(2S)-butan-2-yl]-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

(1S,4R,7S,9R)-4-[(2S)-butan-2-yl]-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (PubChem CID 10785199) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is (1S,4R,7S,9R)-4-[(2S)-butan-2-yl]-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.

Molecular Properties

Compound Name(1S,4R,7S,9R)-4-[(2S)-butan-2-yl]-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
PubChem CID10785199
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name(1S,4R,7S,9R)-4-[(2S)-butan-2-yl]-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESC=CC(C)(C)[C@@]12C[C@H]3C(=O)N[C@H]([C@@H](C)CC)C(=O)N3[C@@H]1Nc1ccccc12
InChIInChI=1S/C22H29N3O2/c1-6-13(3)17-19(27)25-16(18(26)24-17)12-22(21(4,5)7-2)14-10-8-9-11-15(14)23-20(22)25/h7-11,13,16-17,20,23H,2,6,12H2,1,3-5H3,(H,24,26)/t13-,16-,17+,20-,22+/m0/s1
InChIKeyXOXYXMVEUVFULA-LUJURKOVSA-N
XLogP3.03
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4R,7S,9R)-4-[(2S)-butan-2-yl]-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,7S,9R)-4-[(2S)-butan-2-yl]-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The IUPAC name of (1S,4R,7S,9R)-4-[(2S)-butan-2-yl]-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (CID 10785199) is (1S,4R,7S,9R)-4-[(2S)-butan-2-yl]-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.
What is the SMILES notation for (1S,4R,7S,9R)-4-[(2S)-butan-2-yl]-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The canonical SMILES for (1S,4R,7S,9R)-4-[(2S)-butan-2-yl]-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is C=CC(C)(C)[C@@]12C[C@H]3C(=O)N[C@H]([C@@H](C)CC)C(=O)N3[C@@H]1Nc1ccccc12.
What is the InChIKey of (1S,4R,7S,9R)-4-[(2S)-butan-2-yl]-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The InChIKey is XOXYXMVEUVFULA-LUJURKOVSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-6-13(3)17-19(27)25-16(18(26)24-17)12-22(21(4,5)7-2)14-10-8-9-11-15(14)23-20(22)25/h7-11,13,16-17,20,23H,2,6,12H2,1,3-5H3,(H,24,26)/t13-,16-,17+,20-,22+/m0/s1.
What are the key properties of (1S,4R,7S,9R)-4-[(2S)-butan-2-yl]-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
(1S,4R,7S,9R)-4-[(2S)-butan-2-yl]-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione has a molecular weight of 367.49 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7S,9R)-4-[(2S)-butan-2-yl]-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is sourced from PubChem (CID 10785199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).