[(2S)-2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone

C22H27N3O — CID 124998428

IUPAC[(2S)-2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
SMILESCN(C)Cc1cc([C@@H]2CCCN2C(=O)C2(c3ccccc3)CC2)ccn1
InChIInChI=1S/C22H27N3O/c1-24(2)16-19-15-17(10-13-23-19)20-9-6-14-25(20)21(26)22(11-12-22)18-7-4-3-5-8-18/h3-5,7-8,10,13,15,20H,6,9,11-12,14,16H2,1-2H3/t20-/m0/s1
InChIKeyRHOFZPVZBDCZPI-FQEVSTJZSA-N
MW349.48 g/mol
LogP3.54
Rot. Bonds5

About [(2S)-2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone

[(2S)-2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone (PubChem CID 124998428) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is [(2S)-2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone.

Molecular Properties

Compound Name[(2S)-2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
PubChem CID124998428
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name[(2S)-2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
SMILESCN(C)Cc1cc([C@@H]2CCCN2C(=O)C2(c3ccccc3)CC2)ccn1
InChIInChI=1S/C22H27N3O/c1-24(2)16-19-15-17(10-13-23-19)20-9-6-14-25(20)21(26)22(11-12-22)18-7-4-3-5-8-18/h3-5,7-8,10,13,15,20H,6,9,11-12,14,16H2,1-2H3/t20-/m0/s1
InChIKeyRHOFZPVZBDCZPI-FQEVSTJZSA-N
XLogP3.54
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone?
The IUPAC name of [(2S)-2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone (CID 124998428) is [(2S)-2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone.
What is the SMILES notation for [(2S)-2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone?
The canonical SMILES for [(2S)-2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone is CN(C)Cc1cc([C@@H]2CCCN2C(=O)C2(c3ccccc3)CC2)ccn1.
What is the InChIKey of [(2S)-2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone?
The InChIKey is RHOFZPVZBDCZPI-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27N3O/c1-24(2)16-19-15-17(10-13-23-19)20-9-6-14-25(20)21(26)22(11-12-22)18-7-4-3-5-8-18/h3-5,7-8,10,13,15,20H,6,9,11-12,14,16H2,1-2H3/t20-/m0/s1.
What are the key properties of [(2S)-2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone?
[(2S)-2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone has a molecular weight of 349.48 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone is sourced from PubChem (CID 124998428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).