[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-nitroquinolin-6-yl]boronic acid

C19H25BN4O6 — CID 174068181

IUPAC[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-nitroquinolin-6-yl]boronic acid
SMILESCC(C)(C)OC(=O)NC1CCCN(c2c([N+](=O)[O-])cnc3ccc(B(O)O)cc23)C1
InChIInChI=1S/C19H25BN4O6/c1-19(2,3)30-18(25)22-13-5-4-8-23(11-13)17-14-9-12(20(26)27)6-7-15(14)21-10-16(17)24(28)29/h6-7,9-10,13,26-27H,4-5,8,11H2,1-3H3,(H,22,25)
InChIKeyZDMXBKQYRBAOLV-UHFFFAOYSA-N
MW416.24 g/mol
LogP1.32
Rot. Bonds4

About [4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-nitroquinolin-6-yl]boronic acid

[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-nitroquinolin-6-yl]boronic acid (PubChem CID 174068181) has the molecular formula C19H25BN4O6 and a molecular weight of 416.24 g/mol. Its IUPAC name is [4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-nitroquinolin-6-yl]boronic acid.

Molecular Properties

Compound Name[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-nitroquinolin-6-yl]boronic acid
PubChem CID174068181
Molecular FormulaC19H25BN4O6
Molecular Weight416.24 g/mol
Exact Mass416.19
IUPAC Name[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-nitroquinolin-6-yl]boronic acid
SMILESCC(C)(C)OC(=O)NC1CCCN(c2c([N+](=O)[O-])cnc3ccc(B(O)O)cc23)C1
InChIInChI=1S/C19H25BN4O6/c1-19(2,3)30-18(25)22-13-5-4-8-23(11-13)17-14-9-12(20(26)27)6-7-15(14)21-10-16(17)24(28)29/h6-7,9-10,13,26-27H,4-5,8,11H2,1-3H3,(H,22,25)
InChIKeyZDMXBKQYRBAOLV-UHFFFAOYSA-N
XLogP1.32
TPSA138.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.24
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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-[(3R)-1-(7-iodo-1-methyl-5-nitroindazol-4-yl)piperidin-3-yl]carbamate
CID 139414046
tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate
CID 124584950
tert-butyl N-[1-(5-cyano-2-nitrophenyl)piperidin-3-yl]carbamate
CID 164530093
tert-butyl N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate
CID 97174007
tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate
CID 175930356
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 53337846
tert-butyl N-[1-(5-hydroxypyrimidin-2-yl)piperidin-3-yl]carbamate
CID 165437493
tert-butyl N-[(3R)-1-(2-chloro-6-methyl-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate
CID 86673552
tert-butyl N-[(3R)-1-(7-nitroquinazolin-4-yl)pyrrolidin-3-yl]carbamate
CID 163288750
tert-butyl N-[(3S)-1-(6-pyrimidin-2-ylquinolin-4-yl)piperidin-3-yl]carbamate
CID 123553559
tert-butyl N-[1-[2-[(2-nitrophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 158222237
tert-butyl N-[(3S)-1-(3-cyanoquinolin-4-yl)pyrrolidin-3-yl]carbamate
CID 133380947

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-nitroquinolin-6-yl]boronic acid?
The IUPAC name of [4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-nitroquinolin-6-yl]boronic acid (CID 174068181) is [4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-nitroquinolin-6-yl]boronic acid.
What is the SMILES notation for [4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-nitroquinolin-6-yl]boronic acid?
The canonical SMILES for [4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-nitroquinolin-6-yl]boronic acid is CC(C)(C)OC(=O)NC1CCCN(c2c([N+](=O)[O-])cnc3ccc(B(O)O)cc23)C1.
What is the InChIKey of [4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-nitroquinolin-6-yl]boronic acid?
The InChIKey is ZDMXBKQYRBAOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BN4O6/c1-19(2,3)30-18(25)22-13-5-4-8-23(11-13)17-14-9-12(20(26)27)6-7-15(14)21-10-16(17)24(28)29/h6-7,9-10,13,26-27H,4-5,8,11H2,1-3H3,(H,22,25).
What are the key properties of [4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-nitroquinolin-6-yl]boronic acid?
[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-nitroquinolin-6-yl]boronic acid has a molecular weight of 416.24 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-nitroquinolin-6-yl]boronic acid is sourced from PubChem (CID 174068181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).