tert-butyl N-[1-(4-cyano-6-nitroquinolin-2-yl)-2-methylpiperidin-4-yl]carbamate

C21H25N5O4 — CID 133395636

IUPACtert-butyl N-[1-(4-cyano-6-nitroquinolin-2-yl)-2-methylpiperidin-4-yl]carbamate
SMILESCC1CC(NC(=O)OC(C)(C)C)CCN1c1cc(C#N)c2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C21H25N5O4/c1-13-9-15(23-20(27)30-21(2,3)4)7-8-25(13)19-10-14(12-22)17-11-16(26(28)29)5-6-18(17)24-19/h5-6,10-11,13,15H,7-9H2,1-4H3,(H,23,27)
InChIKeyVKNHLIWCSLNSIK-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.90
Rot. Bonds3

About tert-butyl N-[1-(4-cyano-6-nitroquinolin-2-yl)-2-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-(4-cyano-6-nitroquinolin-2-yl)-2-methylpiperidin-4-yl]carbamate (PubChem CID 133395636) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is tert-butyl N-[1-(4-cyano-6-nitroquinolin-2-yl)-2-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-cyano-6-nitroquinolin-2-yl)-2-methylpiperidin-4-yl]carbamate
PubChem CID133395636
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Nametert-butyl N-[1-(4-cyano-6-nitroquinolin-2-yl)-2-methylpiperidin-4-yl]carbamate
SMILESCC1CC(NC(=O)OC(C)(C)C)CCN1c1cc(C#N)c2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C21H25N5O4/c1-13-9-15(23-20(27)30-21(2,3)4)7-8-25(13)19-10-14(12-22)17-11-16(26(28)29)5-6-18(17)24-19/h5-6,10-11,13,15H,7-9H2,1-4H3,(H,23,27)
InChIKeyVKNHLIWCSLNSIK-UHFFFAOYSA-N
XLogP3.90
TPSA121.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

tert-butyl N-[1-(2-tert-butylpyrimidin-4-yl)-2-methylpiperidin-4-yl]carbamate
CID 133395545
tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 77496342
tert-butyl N-[1-(1-chloroisoquinolin-3-yl)-2-methylpiperidin-4-yl]carbamate
CID 133395576
2-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-nitroquinoline-4-carbonitrile
CID 133463918
tert-butyl N-[2-methyl-1-(2-nitrophenyl)piperidin-4-yl]carbamate
CID 133395563
tert-butyl N-[1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate
CID 71632087
1-(4-cyano-6-nitroquinolin-2-yl)-5-methylpiperidine-3-carboxylic acid
CID 122106703
tert-butyl N-[1-(3-methoxy-4-nitrophenyl)-2-methylpiperidin-4-yl]carbamate
CID 133395523
tert-butyl N-[2-methyl-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-4-yl]carbamate
CID 133395581
tert-butyl N-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]carbamate
CID 133328196
tert-butyl N-[(3R)-1-(7-nitroquinazolin-4-yl)pyrrolidin-3-yl]carbamate
CID 163288750
tert-butyl N-[1-(5-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]carbamate
CID 71632088

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-cyano-6-nitroquinolin-2-yl)-2-methylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-cyano-6-nitroquinolin-2-yl)-2-methylpiperidin-4-yl]carbamate (CID 133395636) is tert-butyl N-[1-(4-cyano-6-nitroquinolin-2-yl)-2-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-cyano-6-nitroquinolin-2-yl)-2-methylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-cyano-6-nitroquinolin-2-yl)-2-methylpiperidin-4-yl]carbamate is CC1CC(NC(=O)OC(C)(C)C)CCN1c1cc(C#N)c2cc([N+](=O)[O-])ccc2n1.
What is the InChIKey of tert-butyl N-[1-(4-cyano-6-nitroquinolin-2-yl)-2-methylpiperidin-4-yl]carbamate?
The InChIKey is VKNHLIWCSLNSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-13-9-15(23-20(27)30-21(2,3)4)7-8-25(13)19-10-14(12-22)17-11-16(26(28)29)5-6-18(17)24-19/h5-6,10-11,13,15H,7-9H2,1-4H3,(H,23,27).
What are the key properties of tert-butyl N-[1-(4-cyano-6-nitroquinolin-2-yl)-2-methylpiperidin-4-yl]carbamate?
tert-butyl N-[1-(4-cyano-6-nitroquinolin-2-yl)-2-methylpiperidin-4-yl]carbamate has a molecular weight of 411.46 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-cyano-6-nitroquinolin-2-yl)-2-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 133395636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).