(1R,14R)-17-[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one

C20H22N4O3 — CID 98058484

IUPAC(1R,14R)-17-[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
SMILESCN1C[C@@H](C(=O)N2[C@@H]3CC[C@@H]2Cn2c(nc4ccccc4c2=O)C3)CC1=O
InChIInChI=1S/C20H22N4O3/c1-22-10-12(8-18(22)25)19(26)24-13-6-7-14(24)11-23-17(9-13)21-16-5-3-2-4-15(16)20(23)27/h2-5,12-14H,6-11H2,1H3/t12-,13+,14+/m0/s1
InChIKeyLPBVNVJFJJAPOK-BFHYXJOUSA-N
MW366.42 g/mol
LogP0.79
Rot. Bonds1

About (1R,14R)-17-[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one

(1R,14R)-17-[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one (PubChem CID 98058484) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is (1R,14R)-17-[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one.

Molecular Properties

Compound Name(1R,14R)-17-[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
PubChem CID98058484
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name(1R,14R)-17-[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
SMILESCN1C[C@@H](C(=O)N2[C@@H]3CC[C@@H]2Cn2c(nc4ccccc4c2=O)C3)CC1=O
InChIInChI=1S/C20H22N4O3/c1-22-10-12(8-18(22)25)19(26)24-13-6-7-14(24)11-23-17(9-13)21-16-5-3-2-4-15(16)20(23)27/h2-5,12-14H,6-11H2,1H3/t12-,13+,14+/m0/s1
InChIKeyLPBVNVJFJJAPOK-BFHYXJOUSA-N
XLogP0.79
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,14R)-17-[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one with MolForge

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Related Compounds

(1S,14S)-17-[(3R)-1-methyl-5-oxopyrrolidine-3-carbonyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
CID 124817623
(1S,14S)-17-(cyclopropanecarbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
CID 98058425
(1S,14S)-17-(1-methylsulfonylpiperidine-4-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
CID 98058449
17-(pyridine-4-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
CID 46960603
(1S,14S)-17-(furan-2-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
CID 98058433
(1S,14S)-17-[2-(2-oxopyrrolidin-1-yl)acetyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
CID 98058488
(1R,14S)-17-[3-(5-methylpyrazol-1-yl)propanoyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
CID 51587096
(1S,14S)-17-[3-(5-methylpyrazol-1-yl)propanoyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
CID 98136520
17-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
CID 110212682
2-ethyl-3-[[4-hydroxy-1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one
CID 110221557
4-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-methylpyrrolidin-2-one
CID 16668658
4-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 110205528

Frequently Asked Questions

What is the IUPAC name of (1R,14R)-17-[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one?
The IUPAC name of (1R,14R)-17-[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one (CID 98058484) is (1R,14R)-17-[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one.
What is the SMILES notation for (1R,14R)-17-[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one?
The canonical SMILES for (1R,14R)-17-[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one is CN1C[C@@H](C(=O)N2[C@@H]3CC[C@@H]2Cn2c(nc4ccccc4c2=O)C3)CC1=O.
What is the InChIKey of (1R,14R)-17-[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one?
The InChIKey is LPBVNVJFJJAPOK-BFHYXJOUSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-22-10-12(8-18(22)25)19(26)24-13-6-7-14(24)11-23-17(9-13)21-16-5-3-2-4-15(16)20(23)27/h2-5,12-14H,6-11H2,1H3/t12-,13+,14+/m0/s1.
What are the key properties of (1R,14R)-17-[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one?
(1R,14R)-17-[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one has a molecular weight of 366.42 g/mol, XLogP of 0.79, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,14R)-17-[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one is sourced from PubChem (CID 98058484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).