[6-(diethylamino)-3-pyridinyl]-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]methanone

C23H31N3O — CID 95592365

IUPAC[6-(diethylamino)-3-pyridinyl]-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]methanone
SMILESCC[C@@H](c1ccccc1)[C@@H]1CCCN1C(=O)c1ccc(N(CC)CC)nc1
InChIInChI=1S/C23H31N3O/c1-4-20(18-11-8-7-9-12-18)21-13-10-16-26(21)23(27)19-14-15-22(24-17-19)25(5-2)6-3/h7-9,11-12,14-15,17,20-21H,4-6,10,13,16H2,1-3H3/t20-,21-/m0/s1
InChIKeyKCKPDLAKDRADHN-SFTDATJTSA-N
MW365.52 g/mol
LogP4.73
Rot. Bonds7

About [6-(diethylamino)-3-pyridinyl]-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]methanone

[6-(diethylamino)-3-pyridinyl]-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]methanone (PubChem CID 95592365) has the molecular formula C23H31N3O and a molecular weight of 365.52 g/mol. Its IUPAC name is [6-(diethylamino)-3-pyridinyl]-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(diethylamino)-3-pyridinyl]-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]methanone
PubChem CID95592365
Molecular FormulaC23H31N3O
Molecular Weight365.52 g/mol
Exact Mass365.25
IUPAC Name[6-(diethylamino)-3-pyridinyl]-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]methanone
SMILESCC[C@@H](c1ccccc1)[C@@H]1CCCN1C(=O)c1ccc(N(CC)CC)nc1
InChIInChI=1S/C23H31N3O/c1-4-20(18-11-8-7-9-12-18)21-13-10-16-26(21)23(27)19-14-15-22(24-17-19)25(5-2)6-3/h7-9,11-12,14-15,17,20-21H,4-6,10,13,16H2,1-3H3/t20-,21-/m0/s1
InChIKeyKCKPDLAKDRADHN-SFTDATJTSA-N
XLogP4.73
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-(diethylamino)-3-pyridinyl]-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [6-(diethylamino)-3-pyridinyl]-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]methanone (CID 95592365) is [6-(diethylamino)-3-pyridinyl]-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [6-(diethylamino)-3-pyridinyl]-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [6-(diethylamino)-3-pyridinyl]-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]methanone is CC[C@@H](c1ccccc1)[C@@H]1CCCN1C(=O)c1ccc(N(CC)CC)nc1.
What is the InChIKey of [6-(diethylamino)-3-pyridinyl]-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]methanone?
The InChIKey is KCKPDLAKDRADHN-SFTDATJTSA-N. The full InChI is InChI=1S/C23H31N3O/c1-4-20(18-11-8-7-9-12-18)21-13-10-16-26(21)23(27)19-14-15-22(24-17-19)25(5-2)6-3/h7-9,11-12,14-15,17,20-21H,4-6,10,13,16H2,1-3H3/t20-,21-/m0/s1.
What are the key properties of [6-(diethylamino)-3-pyridinyl]-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]methanone?
[6-(diethylamino)-3-pyridinyl]-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]methanone has a molecular weight of 365.52 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diethylamino)-3-pyridinyl]-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 95592365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).