(1R,10S)-5-methyl-13-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

C23H26N4O3 — CID 136763372

IUPAC(1R,10S)-5-methyl-13-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESCc1nc2c(c(=O)[nH]1)C[C@@H]1CC[C@H](C2)N1C(=O)[C@H]1CC(=O)N(c2ccccc2C)C1
InChIInChI=1S/C23H26N4O3/c1-13-5-3-4-6-20(13)26-12-15(9-21(26)28)23(30)27-16-7-8-17(27)11-19-18(10-16)22(29)25-14(2)24-19/h3-6,15-17H,7-12H2,1-2H3,(H,24,25,29)/t15-,16-,17+/m0/s1
InChIKeyHCOSGQDVFSZHCB-YESZJQIVSA-N
MW406.49 g/mol
LogP1.90
Rot. Bonds2

About (1R,10S)-5-methyl-13-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

(1R,10S)-5-methyl-13-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (PubChem CID 136763372) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is (1R,10S)-5-methyl-13-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one.

Molecular Properties

Compound Name(1R,10S)-5-methyl-13-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
PubChem CID136763372
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name(1R,10S)-5-methyl-13-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESCc1nc2c(c(=O)[nH]1)C[C@@H]1CC[C@H](C2)N1C(=O)[C@H]1CC(=O)N(c2ccccc2C)C1
InChIInChI=1S/C23H26N4O3/c1-13-5-3-4-6-20(13)26-12-15(9-21(26)28)23(30)27-16-7-8-17(27)11-19-18(10-16)22(29)25-14(2)24-19/h3-6,15-17H,7-12H2,1-2H3,(H,24,25,29)/t15-,16-,17+/m0/s1
InChIKeyHCOSGQDVFSZHCB-YESZJQIVSA-N
XLogP1.90
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,10S)-5-methyl-13-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one with MolForge

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Related Compounds

1-(2-methylphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 17080667
3-[3-[(1R,10S)-5-methyl-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-13-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 136763863
(3R)-N-cyclopropyl-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 124523094
(1S,10R)-5-methyl-7-oxo-N-[2-(trifluoromethyl)phenyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-diene-13-carboxamide
CID 137256776
(4S)-4-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 7438163
1-(2-methylphenyl)-4-(piperazine-1-carbonyl)pyrrolidin-2-one;hydrate;hydrochloride
CID 21128885
(4R)-4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 7438172
4-(benzotriazole-1-carbonyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 17080693
(4R)-4-(4-ethylpiperazine-1-carbonyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 9351131
(4S)-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 8548976
(3R)-N-(4-methylcyclohexyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056308
4-(4-ethylpiperazine-1-carbonyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 17080756

Frequently Asked Questions

What is the IUPAC name of (1R,10S)-5-methyl-13-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The IUPAC name of (1R,10S)-5-methyl-13-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (CID 136763372) is (1R,10S)-5-methyl-13-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one.
What is the SMILES notation for (1R,10S)-5-methyl-13-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The canonical SMILES for (1R,10S)-5-methyl-13-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is Cc1nc2c(c(=O)[nH]1)C[C@@H]1CC[C@H](C2)N1C(=O)[C@H]1CC(=O)N(c2ccccc2C)C1.
What is the InChIKey of (1R,10S)-5-methyl-13-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The InChIKey is HCOSGQDVFSZHCB-YESZJQIVSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-13-5-3-4-6-20(13)26-12-15(9-21(26)28)23(30)27-16-7-8-17(27)11-19-18(10-16)22(29)25-14(2)24-19/h3-6,15-17H,7-12H2,1-2H3,(H,24,25,29)/t15-,16-,17+/m0/s1.
What are the key properties of (1R,10S)-5-methyl-13-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
(1R,10S)-5-methyl-13-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one has a molecular weight of 406.49 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S)-5-methyl-13-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is sourced from PubChem (CID 136763372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).