7-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-naphthalen-1-one

C22H30N2O2 — CID 10338240

IUPAC7-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2ccc(CC(=O)N3CCCC[C@H]3CN3CCCC3)cc21
InChIInChI=1S/C22H30N2O2/c25-21-8-5-6-18-10-9-17(14-20(18)21)15-22(26)24-13-2-1-7-19(24)16-23-11-3-4-12-23/h9-10,14,19H,1-8,11-13,15-16H2/t19-/m0/s1
InChIKeySTMCSVQZUYGQII-IBGZPJMESA-N
MW354.49 g/mol
LogP3.22
Rot. Bonds4

About 7-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-naphthalen-1-one

7-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 10338240) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 7-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name7-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID10338240
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name7-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2ccc(CC(=O)N3CCCC[C@H]3CN3CCCC3)cc21
InChIInChI=1S/C22H30N2O2/c25-21-8-5-6-18-10-9-17(14-20(18)21)15-22(26)24-13-2-1-7-19(24)16-23-11-3-4-12-23/h9-10,14,19H,1-8,11-13,15-16H2/t19-/m0/s1
InChIKeySTMCSVQZUYGQII-IBGZPJMESA-N
XLogP3.22
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 7-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-naphthalen-1-one (CID 10338240) is 7-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 7-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 7-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-naphthalen-1-one is O=C1CCCc2ccc(CC(=O)N3CCCC[C@H]3CN3CCCC3)cc21.
What is the InChIKey of 7-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is STMCSVQZUYGQII-IBGZPJMESA-N. The full InChI is InChI=1S/C22H30N2O2/c25-21-8-5-6-18-10-9-17(14-20(18)21)15-22(26)24-13-2-1-7-19(24)16-23-11-3-4-12-23/h9-10,14,19H,1-8,11-13,15-16H2/t19-/m0/s1.
What are the key properties of 7-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-naphthalen-1-one?
7-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 354.49 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 10338240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).