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

C21H27N3O2 — CID 5325980

IUPAC(1S,4R,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-propan-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(C)C)C(=O)N3[C@@H]1Nc1ccccc12
InChIInChI=1S/C21H27N3O2/c1-6-20(4,5)21-11-15-17(25)23-16(12(2)3)18(26)24(15)19(21)22-14-10-8-7-9-13(14)21/h6-10,12,15-16,19,22H,1,11H2,2-5H3,(H,23,25)/t15-,16+,19-,21+/m0/s1
InChIKeyGFKUCJKLCHSSJN-JRYVEOFUSA-N
MW353.47 g/mol
LogP2.64
Rot. Bonds3

About (1S,4R,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-propan-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)-9-(2-methylbut-3-en-2-yl)-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (PubChem CID 5325980) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (1S,4R,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-propan-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)-9-(2-methylbut-3-en-2-yl)-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
PubChem CID5325980
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(1S,4R,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-propan-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(C)C)C(=O)N3[C@@H]1Nc1ccccc12
InChIInChI=1S/C21H27N3O2/c1-6-20(4,5)21-11-15-17(25)23-16(12(2)3)18(26)24(15)19(21)22-14-10-8-7-9-13(14)21/h6-10,12,15-16,19,22H,1,11H2,2-5H3,(H,23,25)/t15-,16+,19-,21+/m0/s1
InChIKeyGFKUCJKLCHSSJN-JRYVEOFUSA-N
XLogP2.64
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.64
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)-9-(2-methylbut-3-en-2-yl)-4-propan-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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Related Compounds

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CID 10369017
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CID 163560
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Frequently Asked Questions

What is the IUPAC name of (1S,4R,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-propan-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)-9-(2-methylbut-3-en-2-yl)-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (CID 5325980) is (1S,4R,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-propan-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)-9-(2-methylbut-3-en-2-yl)-4-propan-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)-9-(2-methylbut-3-en-2-yl)-4-propan-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(C)C)C(=O)N3[C@@H]1Nc1ccccc12.
What is the InChIKey of (1S,4R,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The InChIKey is GFKUCJKLCHSSJN-JRYVEOFUSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-6-20(4,5)21-11-15-17(25)23-16(12(2)3)18(26)24(15)19(21)22-14-10-8-7-9-13(14)21/h6-10,12,15-16,19,22H,1,11H2,2-5H3,(H,23,25)/t15-,16+,19-,21+/m0/s1.
What are the key properties of (1S,4R,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-propan-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)-9-(2-methylbut-3-en-2-yl)-4-propan-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 353.47 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-propan-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 5325980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).