3-benzyl-2-[1-[2-(methylamino)ethyl-[(1-oxidopyridin-1-ium-4-yl)methyl]amino]propyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one

C26H33N5O2 — CID 10127484

IUPAC3-benzyl-2-[1-[2-(methylamino)ethyl-[(1-oxidopyridin-1-ium-4-yl)methyl]amino]propyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
SMILESCCC(c1nc2c(c(=O)n1Cc1ccccc1)CCC2)N(CCNC)Cc1cc[n+]([O-])cc1
InChIInChI=1S/C26H33N5O2/c1-3-24(29(17-14-27-2)18-21-12-15-30(33)16-13-21)25-28-23-11-7-10-22(23)26(32)31(25)19-20-8-5-4-6-9-20/h4-6,8-9,12-13,15-16,24,27H,3,7,10-11,14,17-19H2,1-2H3
InChIKeyMCCWMFDLYHXPDX-UHFFFAOYSA-N
MW447.58 g/mol
LogP2.59
Rot. Bonds10

About 3-benzyl-2-[1-[2-(methylamino)ethyl-[(1-oxidopyridin-1-ium-4-yl)methyl]amino]propyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one

3-benzyl-2-[1-[2-(methylamino)ethyl-[(1-oxidopyridin-1-ium-4-yl)methyl]amino]propyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (PubChem CID 10127484) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 3-benzyl-2-[1-[2-(methylamino)ethyl-[(1-oxidopyridin-1-ium-4-yl)methyl]amino]propyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[1-[2-(methylamino)ethyl-[(1-oxidopyridin-1-ium-4-yl)methyl]amino]propyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
PubChem CID10127484
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name3-benzyl-2-[1-[2-(methylamino)ethyl-[(1-oxidopyridin-1-ium-4-yl)methyl]amino]propyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
SMILESCCC(c1nc2c(c(=O)n1Cc1ccccc1)CCC2)N(CCNC)Cc1cc[n+]([O-])cc1
InChIInChI=1S/C26H33N5O2/c1-3-24(29(17-14-27-2)18-21-12-15-30(33)16-13-21)25-28-23-11-7-10-22(23)26(32)31(25)19-20-8-5-4-6-9-20/h4-6,8-9,12-13,15-16,24,27H,3,7,10-11,14,17-19H2,1-2H3
InChIKeyMCCWMFDLYHXPDX-UHFFFAOYSA-N
XLogP2.59
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-benzyl-2-[1-[2-(methylamino)ethyl-[(1-oxidopyridin-1-ium-4-yl)methyl]amino]propyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-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-benzyl-2-[1-[(4-fluorophenyl)methyl-[2-(methylamino)ethyl]amino]propyl]furo[2,3-d]pyrimidin-4-one
CID 10238423
N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(methylamino)ethyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 10367544
N-(2-aminoethyl)-N-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl]-4-bromobenzamide
CID 10128383
2-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl-(4-fluorobenzoyl)amino]-N,N-dimethylethanamine oxide
CID 10217678
3-benzyl-2-[1-[2-(methylamino)ethyl-[(2-oxo-1H-pyrimidin-5-yl)methyl]amino]propyl]furo[2,3-d]pyrimidin-4-one
CID 10310462
N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-cyclopropyl-1-oxidopyridin-1-ium-4-carboxamide
CID 10389294
5-[1-[2-aminoethyl-[(4-fluorophenyl)methyl]amino]propyl]-6-benzyl-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 10195168
3-benzyl-2-[1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 10288263
N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-(2-cyclopropylethyl)-1-oxidopyridin-1-ium-4-carboxamide
CID 10345199
N-[1-(3-benzyl-7-chloro-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(dimethylamino)ethyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 10436721
N-(2-aminoethyl)-N-[1-(3-benzyl-7-chloro-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 11755427
5-[1-[2-aminoethyl-[(6-chloro-3-pyridinyl)methyl]amino]propyl]-6-benzyl-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 10174019

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[1-[2-(methylamino)ethyl-[(1-oxidopyridin-1-ium-4-yl)methyl]amino]propyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-2-[1-[2-(methylamino)ethyl-[(1-oxidopyridin-1-ium-4-yl)methyl]amino]propyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (CID 10127484) is 3-benzyl-2-[1-[2-(methylamino)ethyl-[(1-oxidopyridin-1-ium-4-yl)methyl]amino]propyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-2-[1-[2-(methylamino)ethyl-[(1-oxidopyridin-1-ium-4-yl)methyl]amino]propyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-2-[1-[2-(methylamino)ethyl-[(1-oxidopyridin-1-ium-4-yl)methyl]amino]propyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is CCC(c1nc2c(c(=O)n1Cc1ccccc1)CCC2)N(CCNC)Cc1cc[n+]([O-])cc1.
What is the InChIKey of 3-benzyl-2-[1-[2-(methylamino)ethyl-[(1-oxidopyridin-1-ium-4-yl)methyl]amino]propyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The InChIKey is MCCWMFDLYHXPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-3-24(29(17-14-27-2)18-21-12-15-30(33)16-13-21)25-28-23-11-7-10-22(23)26(32)31(25)19-20-8-5-4-6-9-20/h4-6,8-9,12-13,15-16,24,27H,3,7,10-11,14,17-19H2,1-2H3.
What are the key properties of 3-benzyl-2-[1-[2-(methylamino)ethyl-[(1-oxidopyridin-1-ium-4-yl)methyl]amino]propyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
3-benzyl-2-[1-[2-(methylamino)ethyl-[(1-oxidopyridin-1-ium-4-yl)methyl]amino]propyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one has a molecular weight of 447.58 g/mol, XLogP of 2.59, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[1-[2-(methylamino)ethyl-[(1-oxidopyridin-1-ium-4-yl)methyl]amino]propyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 10127484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).