tert-butyl N-[[1-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate

C22H31N5O5 — CID 55825603

IUPACtert-butyl N-[[1-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CC1CCCN(c2nc3ccccn3c(=O)c2[N+](=O)[O-])C1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H31N5O5/c1-15(2)26(21(29)32-22(3,4)5)14-16-9-8-11-24(13-16)19-18(27(30)31)20(28)25-12-7-6-10-17(25)23-19/h6-7,10,12,15-16H,8-9,11,13-14H2,1-5H3
InChIKeyQOTHWKJDLMJAML-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.46
Rot. Bonds5

About tert-butyl N-[[1-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate

tert-butyl N-[[1-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate (PubChem CID 55825603) has the molecular formula C22H31N5O5 and a molecular weight of 445.52 g/mol. Its IUPAC name is tert-butyl N-[[1-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
PubChem CID55825603
Molecular FormulaC22H31N5O5
Molecular Weight445.52 g/mol
Exact Mass445.23
IUPAC Nametert-butyl N-[[1-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CC1CCCN(c2nc3ccccn3c(=O)c2[N+](=O)[O-])C1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H31N5O5/c1-15(2)26(21(29)32-22(3,4)5)14-16-9-8-11-24(13-16)19-18(27(30)31)20(28)25-12-7-6-10-17(25)23-19/h6-7,10,12,15-16H,8-9,11,13-14H2,1-5H3
InChIKeyQOTHWKJDLMJAML-UHFFFAOYSA-N
XLogP3.46
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.46
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

2-[4-(hydroxymethyl)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 60504431
2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
CID 42954841
2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 92856330
tert-butyl N-[[1-[2-(2-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55826384
2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133334788
tert-butyl N-[[1-[2-(4-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55995161
tert-butyl N-[[1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55994130
tert-butyl N-[[1-(2,6-difluorophenyl)sulfonylpiperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 60568271
2-(3-ethylpiperidin-1-yl)imidazo[1,2-a]pyridine-3-carboxylic acid
CID 43584666
tert-butyl N-[[1-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55994514
3-nitro-2-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 55523228
2-(cyclopropylmethylamino)-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 47151503

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[[1-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate (CID 55825603) is tert-butyl N-[[1-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[[1-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[[1-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate is CC(C)N(CC1CCCN(c2nc3ccccn3c(=O)c2[N+](=O)[O-])C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[1-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate?
The InChIKey is QOTHWKJDLMJAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O5/c1-15(2)26(21(29)32-22(3,4)5)14-16-9-8-11-24(13-16)19-18(27(30)31)20(28)25-12-7-6-10-17(25)23-19/h6-7,10,12,15-16H,8-9,11,13-14H2,1-5H3.
What are the key properties of tert-butyl N-[[1-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate?
tert-butyl N-[[1-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate has a molecular weight of 445.52 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 55825603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).