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

C15H17N3O2 — CID 174358487

IUPAC(1R,4S,7S,9R)-4,9-dimethyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESC[C@@H]1NC(=O)[C@@H]2C[C@]3(C)c4ccccc4N[C@@H]3N2C1=O
InChIInChI=1S/C15H17N3O2/c1-8-13(20)18-11(12(19)16-8)7-15(2)9-5-3-4-6-10(9)17-14(15)18/h3-6,8,11,14,17H,7H2,1-2H3,(H,16,19)/t8-,11-,14+,15+/m0/s1
InChIKeyOAGOCNLHJPXOAC-YFZRIKAGSA-N
MW271.32 g/mol
LogP0.82
Rot. Bonds

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

(1R,4S,7S,9R)-4,9-dimethyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (PubChem CID 174358487) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is (1R,4S,7S,9R)-4,9-dimethyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.

Molecular Properties

Compound Name(1R,4S,7S,9R)-4,9-dimethyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
PubChem CID174358487
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name(1R,4S,7S,9R)-4,9-dimethyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESC[C@@H]1NC(=O)[C@@H]2C[C@]3(C)c4ccccc4N[C@@H]3N2C1=O
InChIInChI=1S/C15H17N3O2/c1-8-13(20)18-11(12(19)16-8)7-15(2)9-5-3-4-6-10(9)17-14(15)18/h3-6,8,11,14,17H,7H2,1-2H3,(H,16,19)/t8-,11-,14+,15+/m0/s1
InChIKeyOAGOCNLHJPXOAC-YFZRIKAGSA-N
XLogP0.82
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,4S,7S,9R)-4,9-dimethyl-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

4-[(4-methylphenyl)methyl]-9-[4-[(4-methylphenyl)methyl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 85155982
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
9-(4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-4-propyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 162877079
(1S,4R,12S,14S,17R,25S)-12,25-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione
CID 45258468
(1R,4S,12S,14S,25R)-12,25-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione
CID 162848838
(1R,4S,7S,9R)-9-[(1R,4S,7S,9R)-3,6-dioxo-4-(thiophen-2-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(thiophen-2-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 11765103
(1S,4S,7S,9R)-9-hydroxy-4-(1H-indol-3-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 11337798
(1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9R)-4-[(4-chlorophenyl)methyl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 10327367
(4S,7S,9S)-4-benzyl-9-[(1S,4S,7S,9S)-4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 135022705
(1R,4R,7S,9R)-5-methyl-9-[(1R,4R,7S,9R)-5-methyl-4-(2-methylpropyl)-3,6-dioxo-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 102127459
1-cyclopentyl-3-methyl-6-phenylpiperazine-2,5-dione
CID 64958331
(3S,8aR)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 5325711

Frequently Asked Questions

What is the IUPAC name of (1R,4S,7S,9R)-4,9-dimethyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The IUPAC name of (1R,4S,7S,9R)-4,9-dimethyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (CID 174358487) is (1R,4S,7S,9R)-4,9-dimethyl-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 (1R,4S,7S,9R)-4,9-dimethyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The canonical SMILES for (1R,4S,7S,9R)-4,9-dimethyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is C[C@@H]1NC(=O)[C@@H]2C[C@]3(C)c4ccccc4N[C@@H]3N2C1=O.
What is the InChIKey of (1R,4S,7S,9R)-4,9-dimethyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The InChIKey is OAGOCNLHJPXOAC-YFZRIKAGSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-8-13(20)18-11(12(19)16-8)7-15(2)9-5-3-4-6-10(9)17-14(15)18/h3-6,8,11,14,17H,7H2,1-2H3,(H,16,19)/t8-,11-,14+,15+/m0/s1.
What are the key properties of (1R,4S,7S,9R)-4,9-dimethyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
(1R,4S,7S,9R)-4,9-dimethyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione has a molecular weight of 271.32 g/mol, XLogP of 0.82, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7S,9R)-4,9-dimethyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is sourced from PubChem (CID 174358487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).