1-[1-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperidin-4-yl]pyrrolidin-2-one

C20H28N2O — CID 96522461

IUPAC1-[1-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperidin-4-yl]pyrrolidin-2-one
SMILESO=C1CCCN1C1CCN([C@H]2CCCCc3ccccc32)CC1
InChIInChI=1S/C20H28N2O/c23-20-10-5-13-22(20)17-11-14-21(15-12-17)19-9-4-2-7-16-6-1-3-8-18(16)19/h1,3,6,8,17,19H,2,4-5,7,9-15H2/t19-/m0/s1
InChIKeyYBKPAWFILVJLJG-IBGZPJMESA-N
MW312.46 g/mol
LogP3.54
Rot. Bonds2

About 1-[1-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperidin-4-yl]pyrrolidin-2-one

1-[1-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperidin-4-yl]pyrrolidin-2-one (PubChem CID 96522461) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is 1-[1-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperidin-4-yl]pyrrolidin-2-one
PubChem CID96522461
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name1-[1-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperidin-4-yl]pyrrolidin-2-one
SMILESO=C1CCCN1C1CCN([C@H]2CCCCc3ccccc32)CC1
InChIInChI=1S/C20H28N2O/c23-20-10-5-13-22(20)17-11-14-21(15-12-17)19-9-4-2-7-16-6-1-3-8-18(16)19/h1,3,6,8,17,19H,2,4-5,7,9-15H2/t19-/m0/s1
InChIKeyYBKPAWFILVJLJG-IBGZPJMESA-N
XLogP3.54
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[1-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperidin-4-yl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperidin-4-yl]pyrrolidin-2-one
CID 71865883
(11bR)-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one
CID 56956909
1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine
CID 122364481
1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-4-one
CID 13144291
1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine
CID 141000985
[1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]methanol
CID 110899348
1-cyclodecylpyrrolidin-2-one
CID 138507623
1-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,5-diazocane
CID 62316741
7-hydroxy-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-8-one
CID 129165313
azane;1-cyclohexylpyrrolidin-2-one
CID 172723863
1-azabicyclo[5.5.0]dodecan-2-one
CID 11063030
(10aS)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
CID 86313694

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperidin-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[1-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperidin-4-yl]pyrrolidin-2-one (CID 96522461) is 1-[1-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperidin-4-yl]pyrrolidin-2-one is O=C1CCCN1C1CCN([C@H]2CCCCc3ccccc32)CC1.
What is the InChIKey of 1-[1-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is YBKPAWFILVJLJG-IBGZPJMESA-N. The full InChI is InChI=1S/C20H28N2O/c23-20-10-5-13-22(20)17-11-14-21(15-12-17)19-9-4-2-7-16-6-1-3-8-18(16)19/h1,3,6,8,17,19H,2,4-5,7,9-15H2/t19-/m0/s1.
What are the key properties of 1-[1-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperidin-4-yl]pyrrolidin-2-one?
1-[1-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 312.46 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 96522461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).