[(1R,4S,7R,9S)-16-acetyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl] acetate

C21H25N3O5 — CID 122224247

IUPAC[(1R,4S,7R,9S)-16-acetyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl] acetate
SMILESCC(=O)O[C@]12C[C@@H]3C(=O)N[C@@H](CC(C)C)C(=O)N3[C@@H]1N(C(C)=O)c1ccccc12
InChIInChI=1S/C21H25N3O5/c1-11(2)9-15-19(28)24-17(18(27)22-15)10-21(29-13(4)26)14-7-5-6-8-16(14)23(12(3)25)20(21)24/h5-8,11,15,17,20H,9-10H2,1-4H3,(H,22,27)/t15-,17+,20-,21-/m0/s1
InChIKeyRYCLFSRDBHDCQK-JHOJWFKBSA-N
MW399.45 g/mol
LogP1.28
Rot. Bonds3

About [(1R,4S,7R,9S)-16-acetyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl] acetate

[(1R,4S,7R,9S)-16-acetyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl] acetate (PubChem CID 122224247) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is [(1R,4S,7R,9S)-16-acetyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl] acetate.

Molecular Properties

Compound Name[(1R,4S,7R,9S)-16-acetyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl] acetate
PubChem CID122224247
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name[(1R,4S,7R,9S)-16-acetyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl] acetate
SMILESCC(=O)O[C@]12C[C@@H]3C(=O)N[C@@H](CC(C)C)C(=O)N3[C@@H]1N(C(C)=O)c1ccccc12
InChIInChI=1S/C21H25N3O5/c1-11(2)9-15-19(28)24-17(18(27)22-15)10-21(29-13(4)26)14-7-5-6-8-16(14)23(12(3)25)20(21)24/h5-8,11,15,17,20H,9-10H2,1-4H3,(H,22,27)/t15-,17+,20-,21-/m0/s1
InChIKeyRYCLFSRDBHDCQK-JHOJWFKBSA-N
XLogP1.28
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,4S,7R,9S)-16-acetyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-(3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 72827368
(1S,4S,7S,9S)-16-acetyl-4-(1H-indol-3-ylmethyl)-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 101497170
9-(2-methylbut-3-en-2-yl)-16-propanoyl-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 74950461
(1R,9S,16S,19S)-8-acetyl-17-methyl-10-oxa-8,17,23-triazahexacyclo[12.6.2.216,19.01,9.02,7.011,21]tetracosa-2,4,6,11(21),12,14(22)-hexaene-18,24-dione
CID 78319286
(2R,10R,12S)-3-acetyl-10-(2-methylbut-3-en-2-yl)-1,3,14-triazapentacyclo[10.9.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene-13,21-dione
CID 44575660
(5R)-3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 2704293
(1R,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]methyl]indol-1-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 25158703
(1S,4S,7S,9R)-16-(benzenesulfonyl)-9-[(1S,4S,7S,9R)-16-(benzenesulfonyl)-4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-benzyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 23640943
3-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 17395940
(1S,4S,7S,9R)-16-(benzenesulfonyl)-4-ethyl-9-propyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 90264308
(7R,9aR)-2-(2-chlorobenzoyl)-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56857666
(3S,7S,8aS)-7-(benzylamino)-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126462588

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,7R,9S)-16-acetyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl] acetate?
The IUPAC name of [(1R,4S,7R,9S)-16-acetyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl] acetate (CID 122224247) is [(1R,4S,7R,9S)-16-acetyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl] acetate.
What is the SMILES notation for [(1R,4S,7R,9S)-16-acetyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl] acetate?
The canonical SMILES for [(1R,4S,7R,9S)-16-acetyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl] acetate is CC(=O)O[C@]12C[C@@H]3C(=O)N[C@@H](CC(C)C)C(=O)N3[C@@H]1N(C(C)=O)c1ccccc12.
What is the InChIKey of [(1R,4S,7R,9S)-16-acetyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl] acetate?
The InChIKey is RYCLFSRDBHDCQK-JHOJWFKBSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-11(2)9-15-19(28)24-17(18(27)22-15)10-21(29-13(4)26)14-7-5-6-8-16(14)23(12(3)25)20(21)24/h5-8,11,15,17,20H,9-10H2,1-4H3,(H,22,27)/t15-,17+,20-,21-/m0/s1.
What are the key properties of [(1R,4S,7R,9S)-16-acetyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl] acetate?
[(1R,4S,7R,9S)-16-acetyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl] acetate has a molecular weight of 399.45 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,7R,9S)-16-acetyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl] acetate is sourced from PubChem (CID 122224247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).