(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate

C23H24N4O5 — CID 43023491

IUPAC(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
SMILESCc1cccn2c(=O)cc(COC(=O)c3ccc(N4CCC(C)CC4)c([N+](=O)[O-])c3)nc12
InChIInChI=1S/C23H24N4O5/c1-15-7-10-25(11-8-15)19-6-5-17(12-20(19)27(30)31)23(29)32-14-18-13-21(28)26-9-3-4-16(2)22(26)24-18/h3-6,9,12-13,15H,7-8,10-11,14H2,1-2H3
InChIKeyFZPIPUOXWPEDHY-UHFFFAOYSA-N
MW436.47 g/mol
LogP3.50
Rot. Bonds5

About (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate

(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate (PubChem CID 43023491) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate.

Molecular Properties

Compound Name(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
PubChem CID43023491
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Name(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
SMILESCc1cccn2c(=O)cc(COC(=O)c3ccc(N4CCC(C)CC4)c([N+](=O)[O-])c3)nc12
InChIInChI=1S/C23H24N4O5/c1-15-7-10-25(11-8-15)19-6-5-17(12-20(19)27(30)31)23(29)32-14-18-13-21(28)26-9-3-4-16(2)22(26)24-18/h3-6,9,12-13,15H,7-8,10-11,14H2,1-2H3
InChIKeyFZPIPUOXWPEDHY-UHFFFAOYSA-N
XLogP3.50
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
CID 16960694
[4-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]oxymethyl]phenyl]methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23880101
[2-(2-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 7376560
(3-oxobenzo[f]chromen-1-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 3970399
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-chloroquinoline-6-carboxylate
CID 55730387
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 46613921
(5-methyl-1,2-oxazol-3-yl)methyl 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7593740
N-(2,3-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4842911
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methyl-4-nitrobenzoate
CID 2659443
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46675901
(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(methylamino)-3-nitrobenzoate
CID 27187833
[2-(2-methylanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 42962947

Frequently Asked Questions

What is the IUPAC name of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate?
The IUPAC name of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate (CID 43023491) is (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate.
What is the SMILES notation for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate?
The canonical SMILES for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate is Cc1cccn2c(=O)cc(COC(=O)c3ccc(N4CCC(C)CC4)c([N+](=O)[O-])c3)nc12.
What is the InChIKey of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate?
The InChIKey is FZPIPUOXWPEDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5/c1-15-7-10-25(11-8-15)19-6-5-17(12-20(19)27(30)31)23(29)32-14-18-13-21(28)26-9-3-4-16(2)22(26)24-18/h3-6,9,12-13,15H,7-8,10-11,14H2,1-2H3.
What are the key properties of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate?
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate has a molecular weight of 436.47 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 43023491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).