cyclopropyl-[4-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]piperidin-1-yl]methanone;formic acid

C24H37N3O5 — CID 154915737

IUPACcyclopropyl-[4-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]piperidin-1-yl]methanone;formic acid
SMILESCN(C)Cc1ccc(C2CCCN2C2CCN(C(=O)C3CC3)CC2)cc1.O=CO.O=CO
InChIInChI=1S/C22H33N3O.2CH2O2/c1-23(2)16-17-5-7-18(8-6-17)21-4-3-13-25(21)20-11-14-24(15-12-20)22(26)19-9-10-19;2*2-1-3/h5-8,19-21H,3-4,9-16H2,1-2H3;2*1H,(H,2,3)
InChIKeyPCNGRKYCZUTGRI-UHFFFAOYSA-N
MW447.58 g/mol
LogP2.69
Rot. Bonds5

About cyclopropyl-[4-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]piperidin-1-yl]methanone;formic acid

cyclopropyl-[4-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]piperidin-1-yl]methanone;formic acid (PubChem CID 154915737) has the molecular formula C24H37N3O5 and a molecular weight of 447.58 g/mol. Its IUPAC name is cyclopropyl-[4-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]piperidin-1-yl]methanone;formic acid.

Molecular Properties

Compound Namecyclopropyl-[4-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]piperidin-1-yl]methanone;formic acid
PubChem CID154915737
Molecular FormulaC24H37N3O5
Molecular Weight447.58 g/mol
Exact Mass447.27
IUPAC Namecyclopropyl-[4-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]piperidin-1-yl]methanone;formic acid
SMILESCN(C)Cc1ccc(C2CCCN2C2CCN(C(=O)C3CC3)CC2)cc1.O=CO.O=CO
InChIInChI=1S/C22H33N3O.2CH2O2/c1-23(2)16-17-5-7-18(8-6-17)21-4-3-13-25(21)20-11-14-24(15-12-20)22(26)19-9-10-19;2*2-1-3/h5-8,19-21H,3-4,9-16H2,1-2H3;2*1H,(H,2,3)
InChIKeyPCNGRKYCZUTGRI-UHFFFAOYSA-N
XLogP2.69
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-1-[4-[1-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]phenyl]methanamine;formic acid
CID 154914569
[(2S)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone
CID 97190267
N,N-dimethyl-1-[4-[(2R)-1-methylsulfonylpiperidin-2-yl]phenyl]methanamine
CID 95729302
1-[4-[1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-2-yl]phenyl]-N,N-dimethylmethanamine;formic acid
CID 154913646
1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56873767
1-[4-[(2R)-1-cyclopropylsulfonylpiperidin-2-yl]phenyl]-N,N-dimethylmethanamine
CID 95728051
[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 70706627
3-(2-aminopyrimidin-5-yl)-1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]prop-2-en-1-one
CID 171139352
1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-N-(furan-3-ylmethyl)-N-methylpiperidine-3-carboxamide
CID 56860933
4-[(2S)-2-[4-[(dimethylamino)methyl]phenyl]pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 164635502
5-[[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]methyl]-N,N-dimethylfuran-2-carboxamide
CID 56895270
N,N-dimethyl-1-[4-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-2-yl]phenyl]methanamine
CID 95896839

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]piperidin-1-yl]methanone;formic acid?
The IUPAC name of cyclopropyl-[4-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]piperidin-1-yl]methanone;formic acid (CID 154915737) is cyclopropyl-[4-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]piperidin-1-yl]methanone;formic acid.
What is the SMILES notation for cyclopropyl-[4-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]piperidin-1-yl]methanone;formic acid?
The canonical SMILES for cyclopropyl-[4-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]piperidin-1-yl]methanone;formic acid is CN(C)Cc1ccc(C2CCCN2C2CCN(C(=O)C3CC3)CC2)cc1.O=CO.O=CO.
What is the InChIKey of cyclopropyl-[4-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]piperidin-1-yl]methanone;formic acid?
The InChIKey is PCNGRKYCZUTGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O.2CH2O2/c1-23(2)16-17-5-7-18(8-6-17)21-4-3-13-25(21)20-11-14-24(15-12-20)22(26)19-9-10-19;2*2-1-3/h5-8,19-21H,3-4,9-16H2,1-2H3;2*1H,(H,2,3).
What are the key properties of cyclopropyl-[4-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]piperidin-1-yl]methanone;formic acid?
cyclopropyl-[4-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]piperidin-1-yl]methanone;formic acid has a molecular weight of 447.58 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]piperidin-1-yl]methanone;formic acid is sourced from PubChem (CID 154915737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).