(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

C20H22N4O3 — CID 98058488

IUPAC(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
SMILESO=C1CCCN1CC(=O)N1[C@H]2CC[C@H]1Cn1c(nc3ccccc3c1=O)C2
InChIInChI=1S/C20H22N4O3/c25-18-6-3-9-22(18)12-19(26)24-13-7-8-14(24)11-23-17(10-13)21-16-5-2-1-4-15(16)20(23)27/h1-2,4-5,13-14H,3,6-12H2/t13-,14-/m0/s1
InChIKeyPGHCWOJPUTXJOK-KBPBESRZSA-N
MW366.42 g/mol
LogP0.93
Rot. Bonds2

About (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

(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 (PubChem CID 98058488) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98058488
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name(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
SMILESO=C1CCCN1CC(=O)N1[C@H]2CC[C@H]1Cn1c(nc3ccccc3c1=O)C2
InChIInChI=1S/C20H22N4O3/c25-18-6-3-9-22(18)12-19(26)24-13-7-8-14(24)11-23-17(10-13)21-16-5-2-1-4-15(16)20(23)27/h1-2,4-5,13-14H,3,6-12H2/t13-,14-/m0/s1
InChIKeyPGHCWOJPUTXJOK-KBPBESRZSA-N
XLogP0.93
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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-[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
(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
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
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
(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
(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-(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-(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
2-[8-[2-(2-oxopyrrolidin-1-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79612484
4-[2-(2-oxopyrrolidin-1-yl)acetyl]-1-(2-phenylethyl)piperazine-2-carboxamide
CID 110086526
1-[2-oxo-2-[(2S)-2-phenylazetidin-1-yl]ethyl]pyrrolidin-2-one
CID 97278240

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1CCCN1CC(=O)N1[C@H]2CC[C@H]1Cn1c(nc3ccccc3c1=O)C2.
What is the InChIKey of (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?
The InChIKey is PGHCWOJPUTXJOK-KBPBESRZSA-N. The full InChI is InChI=1S/C20H22N4O3/c25-18-6-3-9-22(18)12-19(26)24-13-7-8-14(24)11-23-17(10-13)21-16-5-2-1-4-15(16)20(23)27/h1-2,4-5,13-14H,3,6-12H2/t13-,14-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 366.42 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98058488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).