benzyl-[3-[[2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetyl]amino]propyl]-propan-2-ylazanium

C26H32N5O2+ — CID 3605519

IUPACbenzyl-[3-[[2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetyl]amino]propyl]-propan-2-ylazanium
SMILESCc1cc(=O)nc2c3ccccc3n(CC(=O)NCCC[NH+](Cc3ccccc3)C(C)C)n12
InChIInChI=1S/C26H31N5O2/c1-19(2)29(17-21-10-5-4-6-11-21)15-9-14-27-25(33)18-30-23-13-8-7-12-22(23)26-28-24(32)16-20(3)31(26)30/h4-8,10-13,16,19H,9,14-15,17-18H2,1-3H3,(H,27,33)/p+1
InChIKeyFSHOHAUMKWHXBY-UHFFFAOYSA-O
MW446.58 g/mol
LogP1.96
Rot. Bonds9

About benzyl-[3-[[2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetyl]amino]propyl]-propan-2-ylazanium

benzyl-[3-[[2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetyl]amino]propyl]-propan-2-ylazanium (PubChem CID 3605519) has the molecular formula C26H32N5O2+ and a molecular weight of 446.58 g/mol. Its IUPAC name is benzyl-[3-[[2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetyl]amino]propyl]-propan-2-ylazanium.

Molecular Properties

Compound Namebenzyl-[3-[[2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetyl]amino]propyl]-propan-2-ylazanium
PubChem CID3605519
Molecular FormulaC26H32N5O2+
Molecular Weight446.58 g/mol
Exact Mass446.26
IUPAC Namebenzyl-[3-[[2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetyl]amino]propyl]-propan-2-ylazanium
SMILESCc1cc(=O)nc2c3ccccc3n(CC(=O)NCCC[NH+](Cc3ccccc3)C(C)C)n12
InChIInChI=1S/C26H31N5O2/c1-19(2)29(17-21-10-5-4-6-11-21)15-9-14-27-25(33)18-30-23-13-8-7-12-22(23)26-28-24(32)16-20(3)31(26)30/h4-8,10-13,16,19H,9,14-15,17-18H2,1-3H3,(H,27,33)/p+1
InChIKeyFSHOHAUMKWHXBY-UHFFFAOYSA-O
XLogP1.96
TPSA72.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl-[3-[[2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetyl]amino]propyl]-propan-2-ylazanium with MolForge

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Related Compounds

N-(3-ethoxypropyl)-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide
CID 3433217
butan-2-yl-cyclohexyl-[2-[[2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetyl]amino]ethyl]azanium
CID 3612648
2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 5068847
N-[3-[cyclohexyl(methyl)amino]propyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide
CID 3605338
N-(furan-2-ylmethyl)-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide
CID 5069008
2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)-N-[2-(2,3,4-trimethoxyphenyl)ethyl]acetamide
CID 3612650
N-(4-methylcyclohexyl)-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide
CID 3257818
N-(5-chloro-2-methylphenyl)-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide
CID 5068853
2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)-N-propylpropanamide
CID 3453487
N-[3-(diethylamino)propyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)propanamide
CID 5075453
6-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-methylpyrimido[1,2-b]indazol-2-one
CID 3709734
N-(3-ethoxypropyl)-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)butanamide
CID 22511528

Frequently Asked Questions

What is the IUPAC name of benzyl-[3-[[2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetyl]amino]propyl]-propan-2-ylazanium?
The IUPAC name of benzyl-[3-[[2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetyl]amino]propyl]-propan-2-ylazanium (CID 3605519) is benzyl-[3-[[2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetyl]amino]propyl]-propan-2-ylazanium.
What is the SMILES notation for benzyl-[3-[[2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetyl]amino]propyl]-propan-2-ylazanium?
The canonical SMILES for benzyl-[3-[[2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetyl]amino]propyl]-propan-2-ylazanium is Cc1cc(=O)nc2c3ccccc3n(CC(=O)NCCC[NH+](Cc3ccccc3)C(C)C)n12.
What is the InChIKey of benzyl-[3-[[2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetyl]amino]propyl]-propan-2-ylazanium?
The InChIKey is FSHOHAUMKWHXBY-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H31N5O2/c1-19(2)29(17-21-10-5-4-6-11-21)15-9-14-27-25(33)18-30-23-13-8-7-12-22(23)26-28-24(32)16-20(3)31(26)30/h4-8,10-13,16,19H,9,14-15,17-18H2,1-3H3,(H,27,33)/p+1.
What are the key properties of benzyl-[3-[[2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetyl]amino]propyl]-propan-2-ylazanium?
benzyl-[3-[[2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetyl]amino]propyl]-propan-2-ylazanium has a molecular weight of 446.58 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[3-[[2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetyl]amino]propyl]-propan-2-ylazanium is sourced from PubChem (CID 3605519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).