[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(6-iodo-3-pyridinyl)methanone

C12H16IN3O — CID 134405988

IUPAC[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(6-iodo-3-pyridinyl)methanone
SMILESCN(C)[C@H]1CCN(C(=O)c2ccc(I)nc2)C1
InChIInChI=1S/C12H16IN3O/c1-15(2)10-5-6-16(8-10)12(17)9-3-4-11(13)14-7-9/h3-4,7,10H,5-6,8H2,1-2H3/t10-/m0/s1
InChIKeyNQLMJAOPHWAAHU-JTQLQIEISA-N
MW345.18 g/mol
LogP1.46
Rot. Bonds2

About [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(6-iodo-3-pyridinyl)methanone

[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(6-iodo-3-pyridinyl)methanone (PubChem CID 134405988) has the molecular formula C12H16IN3O and a molecular weight of 345.18 g/mol. Its IUPAC name is [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(6-iodo-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(6-iodo-3-pyridinyl)methanone
PubChem CID134405988
Molecular FormulaC12H16IN3O
Molecular Weight345.18 g/mol
Exact Mass345.03
IUPAC Name[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(6-iodo-3-pyridinyl)methanone
SMILESCN(C)[C@H]1CCN(C(=O)c2ccc(I)nc2)C1
InChIInChI=1S/C12H16IN3O/c1-15(2)10-5-6-16(8-10)12(17)9-3-4-11(13)14-7-9/h3-4,7,10H,5-6,8H2,1-2H3/t10-/m0/s1
InChIKeyNQLMJAOPHWAAHU-JTQLQIEISA-N
XLogP1.46
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175136
(4-tert-butylphenyl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 121450401
[3-(dimethylamino)pyrrolidin-1-yl]-(5-hydroxy-3-pyridinyl)methanone
CID 63858593
[4-(4-chlorophenyl)phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 126426652
[3-(dimethylamino)pyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone
CID 78949609
[6-(dimethylamino)-3-pyridinyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261774
[3-(dimethylamino)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 63528357
(3-amino-4-bromophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63166595
[3-(dimethylamino)pyrrolidin-1-yl]-[4-methyl-3-(trifluoromethyl)phenyl]methanone
CID 71166836
[3-(dimethylamino)pyrrolidin-1-yl]-[4-(pyridin-2-ylamino)phenyl]methanone
CID 24794840
[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-(3-pyrazin-2-ylphenyl)methanone
CID 125179666
7-[3-(dimethylamino)pyrrolidine-1-carbonyl]-3H-quinazolin-4-one
CID 155953976

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(6-iodo-3-pyridinyl)methanone?
The IUPAC name of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(6-iodo-3-pyridinyl)methanone (CID 134405988) is [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(6-iodo-3-pyridinyl)methanone.
What is the SMILES notation for [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(6-iodo-3-pyridinyl)methanone?
The canonical SMILES for [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(6-iodo-3-pyridinyl)methanone is CN(C)[C@H]1CCN(C(=O)c2ccc(I)nc2)C1.
What is the InChIKey of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(6-iodo-3-pyridinyl)methanone?
The InChIKey is NQLMJAOPHWAAHU-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16IN3O/c1-15(2)10-5-6-16(8-10)12(17)9-3-4-11(13)14-7-9/h3-4,7,10H,5-6,8H2,1-2H3/t10-/m0/s1.
What are the key properties of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(6-iodo-3-pyridinyl)methanone?
[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(6-iodo-3-pyridinyl)methanone has a molecular weight of 345.18 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(6-iodo-3-pyridinyl)methanone is sourced from PubChem (CID 134405988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).