(9R)-9-methyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetrazatricyclo[7.4.0.03,7]tridec-3-en-8-one

C18H24N4O — CID 144939578

IUPAC(9R)-9-methyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetrazatricyclo[7.4.0.03,7]tridec-3-en-8-one
SMILESCc1ccccc1CN1C2=NCCN2C(=O)[C@]2(C)CNCCC12
InChIInChI=1S/C18H24N4O/c1-13-5-3-4-6-14(13)11-22-15-7-8-19-12-18(15,2)16(23)21-10-9-20-17(21)22/h3-6,15,19H,7-12H2,1-2H3/t15?,18-/m1/s1
InChIKeyHSGMWPRJCGGETA-KPMSDPLLSA-N
MW312.42 g/mol
LogP1.38
Rot. Bonds2

About (9R)-9-methyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetrazatricyclo[7.4.0.03,7]tridec-3-en-8-one

(9R)-9-methyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetrazatricyclo[7.4.0.03,7]tridec-3-en-8-one (PubChem CID 144939578) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is (9R)-9-methyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetrazatricyclo[7.4.0.03,7]tridec-3-en-8-one.

Molecular Properties

Compound Name(9R)-9-methyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetrazatricyclo[7.4.0.03,7]tridec-3-en-8-one
PubChem CID144939578
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name(9R)-9-methyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetrazatricyclo[7.4.0.03,7]tridec-3-en-8-one
SMILESCc1ccccc1CN1C2=NCCN2C(=O)[C@]2(C)CNCCC12
InChIInChI=1S/C18H24N4O/c1-13-5-3-4-6-14(13)11-22-15-7-8-19-12-18(15,2)16(23)21-10-9-20-17(21)22/h3-6,15,19H,7-12H2,1-2H3/t15?,18-/m1/s1
InChIKeyHSGMWPRJCGGETA-KPMSDPLLSA-N
XLogP1.38
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-methyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetrazatricyclo[7.4.0.03,7]tridec-3-en-8-one
CID 123399679
4-[(2-methylphenyl)methyl]-1,2-dihydroimidazo[1,2-a]benzimidazole
CID 659458
6,9b-dimethyl-5-propyl-2,3,4,4a-tetrahydro-1H-pyrido[4,3-b]indole
CID 170086750
1-[(2-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one
CID 115007163
11-(azetidin-3-ylmethyl)-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 169060302
4-methyl-3-[(2-methylphenyl)methyl]-4-piperidin-4-yl-1,3-oxazolidin-2-one
CID 115064180
(3aS,6aS)-4-[(2-methylphenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
CID 155875079
3,3-diethyl-6-methyl-1-[(2-methylphenyl)methyl]piperazine-2,5-dione
CID 64887687
(4aR,8aR)-1-methyl-N-[(2-methylphenyl)methyl]-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide
CID 91925284
3,3-dimethyl-1-[(2-methylphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 64900825
(10R)-10-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 169190051
(3R)-3-methyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 92864096

Frequently Asked Questions

What is the IUPAC name of (9R)-9-methyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetrazatricyclo[7.4.0.03,7]tridec-3-en-8-one?
The IUPAC name of (9R)-9-methyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetrazatricyclo[7.4.0.03,7]tridec-3-en-8-one (CID 144939578) is (9R)-9-methyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetrazatricyclo[7.4.0.03,7]tridec-3-en-8-one.
What is the SMILES notation for (9R)-9-methyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetrazatricyclo[7.4.0.03,7]tridec-3-en-8-one?
The canonical SMILES for (9R)-9-methyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetrazatricyclo[7.4.0.03,7]tridec-3-en-8-one is Cc1ccccc1CN1C2=NCCN2C(=O)[C@]2(C)CNCCC12.
What is the InChIKey of (9R)-9-methyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetrazatricyclo[7.4.0.03,7]tridec-3-en-8-one?
The InChIKey is HSGMWPRJCGGETA-KPMSDPLLSA-N. The full InChI is InChI=1S/C18H24N4O/c1-13-5-3-4-6-14(13)11-22-15-7-8-19-12-18(15,2)16(23)21-10-9-20-17(21)22/h3-6,15,19H,7-12H2,1-2H3/t15?,18-/m1/s1.
What are the key properties of (9R)-9-methyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetrazatricyclo[7.4.0.03,7]tridec-3-en-8-one?
(9R)-9-methyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetrazatricyclo[7.4.0.03,7]tridec-3-en-8-one has a molecular weight of 312.42 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-methyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetrazatricyclo[7.4.0.03,7]tridec-3-en-8-one is sourced from PubChem (CID 144939578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).