(6-methyl-3-pyridinyl)-[(2S,3R)-3-prop-2-enoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone

C20H23N3O2 — CID 97391894

IUPAC(6-methyl-3-pyridinyl)-[(2S,3R)-3-prop-2-enoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone
SMILESC=CCO[C@@H]1CCN(C(=O)c2ccc(C)nc2)[C@H]1Cc1cccnc1
InChIInChI=1S/C20H23N3O2/c1-3-11-25-19-8-10-23(18(19)12-16-5-4-9-21-13-16)20(24)17-7-6-15(2)22-14-17/h3-7,9,13-14,18-19H,1,8,10-12H2,2H3/t18-,19+/m0/s1
InChIKeyZXBBBUANFYPQAI-RBUKOAKNSA-N
MW337.42 g/mol
LogP2.81
Rot. Bonds6

About (6-methyl-3-pyridinyl)-[(2S,3R)-3-prop-2-enoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone

(6-methyl-3-pyridinyl)-[(2S,3R)-3-prop-2-enoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 97391894) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is (6-methyl-3-pyridinyl)-[(2S,3R)-3-prop-2-enoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(6-methyl-3-pyridinyl)-[(2S,3R)-3-prop-2-enoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID97391894
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name(6-methyl-3-pyridinyl)-[(2S,3R)-3-prop-2-enoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone
SMILESC=CCO[C@@H]1CCN(C(=O)c2ccc(C)nc2)[C@H]1Cc1cccnc1
InChIInChI=1S/C20H23N3O2/c1-3-11-25-19-8-10-23(18(19)12-16-5-4-9-21-13-16)20(24)17-7-6-15(2)22-14-17/h3-7,9,13-14,18-19H,1,8,10-12H2,2H3/t18-,19+/m0/s1
InChIKeyZXBBBUANFYPQAI-RBUKOAKNSA-N
XLogP2.81
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 97470175
[(2R,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 124820889
(2,5-dimethylfuran-3-yl)-[(2R,3R)-3-prop-2-enoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 124809911
[(2S,3R)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155843375
[(2R,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 124793722
[(2R,3R)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 124790437
[(2R,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 124822095
[(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 97470521
1,3-benzodioxol-5-yl-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 97470213
[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;formic acid
CID 155877059
[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 97392131
[(2S,3R)-2-benzyl-3-prop-2-enoxypyrrolidin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 131683149

Frequently Asked Questions

What is the IUPAC name of (6-methyl-3-pyridinyl)-[(2S,3R)-3-prop-2-enoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (6-methyl-3-pyridinyl)-[(2S,3R)-3-prop-2-enoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone (CID 97391894) is (6-methyl-3-pyridinyl)-[(2S,3R)-3-prop-2-enoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (6-methyl-3-pyridinyl)-[(2S,3R)-3-prop-2-enoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (6-methyl-3-pyridinyl)-[(2S,3R)-3-prop-2-enoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone is C=CCO[C@@H]1CCN(C(=O)c2ccc(C)nc2)[C@H]1Cc1cccnc1.
What is the InChIKey of (6-methyl-3-pyridinyl)-[(2S,3R)-3-prop-2-enoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is ZXBBBUANFYPQAI-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-3-11-25-19-8-10-23(18(19)12-16-5-4-9-21-13-16)20(24)17-7-6-15(2)22-14-17/h3-7,9,13-14,18-19H,1,8,10-12H2,2H3/t18-,19+/m0/s1.
What are the key properties of (6-methyl-3-pyridinyl)-[(2S,3R)-3-prop-2-enoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone?
(6-methyl-3-pyridinyl)-[(2S,3R)-3-prop-2-enoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 337.42 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-3-pyridinyl)-[(2S,3R)-3-prop-2-enoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 97391894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).