2-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

C23H32N2O2 — CID 10021967

IUPAC2-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESO=C1CCCCc2cc(CC(=O)N3CCCC[C@H]3CN3CCCC3)ccc21
InChIInChI=1S/C23H32N2O2/c26-22-9-2-1-7-19-15-18(10-11-21(19)22)16-23(27)25-14-4-3-8-20(25)17-24-12-5-6-13-24/h10-11,15,20H,1-9,12-14,16-17H2/t20-/m0/s1
InChIKeyWKOBBCOVPVULHK-FQEVSTJZSA-N
MW368.52 g/mol
LogP3.62
Rot. Bonds4

About 2-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

2-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (PubChem CID 10021967) has the molecular formula C23H32N2O2 and a molecular weight of 368.52 g/mol. Its IUPAC name is 2-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.

Molecular Properties

Compound Name2-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
PubChem CID10021967
Molecular FormulaC23H32N2O2
Molecular Weight368.52 g/mol
Exact Mass368.25
IUPAC Name2-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESO=C1CCCCc2cc(CC(=O)N3CCCC[C@H]3CN3CCCC3)ccc21
InChIInChI=1S/C23H32N2O2/c26-22-9-2-1-7-19-15-18(10-11-21(19)22)16-23(27)25-14-4-3-8-20(25)17-24-12-5-6-13-24/h10-11,15,20H,1-9,12-14,16-17H2/t20-/m0/s1
InChIKeyWKOBBCOVPVULHK-FQEVSTJZSA-N
XLogP3.62
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The IUPAC name of 2-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (CID 10021967) is 2-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.
What is the SMILES notation for 2-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The canonical SMILES for 2-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is O=C1CCCCc2cc(CC(=O)N3CCCC[C@H]3CN3CCCC3)ccc21.
What is the InChIKey of 2-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The InChIKey is WKOBBCOVPVULHK-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H32N2O2/c26-22-9-2-1-7-19-15-18(10-11-21(19)22)16-23(27)25-14-4-3-8-20(25)17-24-12-5-6-13-24/h10-11,15,20H,1-9,12-14,16-17H2/t20-/m0/s1.
What are the key properties of 2-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
2-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one has a molecular weight of 368.52 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is sourced from PubChem (CID 10021967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).