1-[2-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-2-oxoethyl]pyrrolidin-2-one

C22H31N3O3 — CID 110063777

IUPAC1-[2-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-2-oxoethyl]pyrrolidin-2-one
SMILESCC(=O)N1CCCCCCCN(C(=O)CN2CCCC2=O)Cc2ccccc21
InChIInChI=1S/C22H31N3O3/c1-18(26)25-15-8-4-2-3-7-13-23(16-19-10-5-6-11-20(19)25)22(28)17-24-14-9-12-21(24)27/h5-6,10-11H,2-4,7-9,12-17H2,1H3
InChIKeyKYSVVPPDZUYVMJ-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.95
Rot. Bonds2

About 1-[2-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-2-oxoethyl]pyrrolidin-2-one

1-[2-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-2-oxoethyl]pyrrolidin-2-one (PubChem CID 110063777) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-[2-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-2-oxoethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-2-oxoethyl]pyrrolidin-2-one
PubChem CID110063777
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name1-[2-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-2-oxoethyl]pyrrolidin-2-one
SMILESCC(=O)N1CCCCCCCN(C(=O)CN2CCCC2=O)Cc2ccccc21
InChIInChI=1S/C22H31N3O3/c1-18(26)25-15-8-4-2-3-7-13-23(16-19-10-5-6-11-20(19)25)22(28)17-24-14-9-12-21(24)27/h5-6,10-11H,2-4,7-9,12-17H2,1H3
InChIKeyKYSVVPPDZUYVMJ-UHFFFAOYSA-N
XLogP2.95
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[2-(3-methylbutanoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]-2-oxoethyl]pyrrolidin-2-one
CID 133067744
1-[2-[2-(cyclopropanecarbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]-2-oxoethyl]pyrrolidin-2-one
CID 133070041
1-(2-acetyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-phenylpropan-1-one
CID 133066062
1-(2-acetyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-2-(2-methylphenyl)ethanone
CID 133073579
1-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one
CID 110063774
1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;ethane
CID 143423489
2-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 110070822
1-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-imidazol-1-ylbutan-1-one
CID 110062641
1-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 14615409
1-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-(1H-pyrazol-4-yl)butan-1-one
CID 110075247
4-[3-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-oxopropyl]-N-methylbenzenesulfonamide
CID 110063764
1-[11-(6-methylpyridine-3-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 133073323

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-2-oxoethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-2-oxoethyl]pyrrolidin-2-one (CID 110063777) is 1-[2-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-2-oxoethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-2-oxoethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-2-oxoethyl]pyrrolidin-2-one is CC(=O)N1CCCCCCCN(C(=O)CN2CCCC2=O)Cc2ccccc21.
What is the InChIKey of 1-[2-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-2-oxoethyl]pyrrolidin-2-one?
The InChIKey is KYSVVPPDZUYVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-18(26)25-15-8-4-2-3-7-13-23(16-19-10-5-6-11-20(19)25)22(28)17-24-14-9-12-21(24)27/h5-6,10-11H,2-4,7-9,12-17H2,1H3.
What are the key properties of 1-[2-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-2-oxoethyl]pyrrolidin-2-one?
1-[2-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-2-oxoethyl]pyrrolidin-2-one has a molecular weight of 385.51 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-2-oxoethyl]pyrrolidin-2-one is sourced from PubChem (CID 110063777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).