3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

C18H29N5O — CID 120772020

IUPAC3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESCC1(CN)CCN(CCC(=O)N2CCN(c3ccccn3)CC2)C1
InChIInChI=1S/C18H29N5O/c1-18(14-19)6-9-21(15-18)8-5-17(24)23-12-10-22(11-13-23)16-4-2-3-7-20-16/h2-4,7H,5-6,8-15,19H2,1H3
InChIKeyBHOJYKJJDGNPSU-UHFFFAOYSA-N
MW331.46 g/mol
LogP0.79
Rot. Bonds5

About 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 120772020) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID120772020
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESCC1(CN)CCN(CCC(=O)N2CCN(c3ccccn3)CC2)C1
InChIInChI=1S/C18H29N5O/c1-18(14-19)6-9-21(15-18)8-5-17(24)23-12-10-22(11-13-23)16-4-2-3-7-20-16/h2-4,7H,5-6,8-15,19H2,1H3
InChIKeyBHOJYKJJDGNPSU-UHFFFAOYSA-N
XLogP0.79
TPSA65.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(2-methoxyethyl)piperazin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 86924247
4-amino-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 22692257
1-(4-methylpiperidin-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 109014349
3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 111123056
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
3-(propan-2-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 60854319
1,2-bis(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 2813993
N-[1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]piperidin-4-yl]cyclopropanecarboxamide
CID 37476198
1-(4-benzylpiperidin-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 109030337
3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride
CID 11971564
3,3-dimethyl-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 17217465
(3aS,7aS)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7974830

Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (CID 120772020) is 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is CC1(CN)CCN(CCC(=O)N2CCN(c3ccccn3)CC2)C1.
What is the InChIKey of 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is BHOJYKJJDGNPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O/c1-18(14-19)6-9-21(15-18)8-5-17(24)23-12-10-22(11-13-23)16-4-2-3-7-20-16/h2-4,7H,5-6,8-15,19H2,1H3.
What are the key properties of 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 331.46 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 120772020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).