tert-butyl N-[6-chloro-3-nitro-2-(quinolin-6-ylmethyl)-4-pyridinyl]carbamate

C20H19ClN4O4 — CID 174810771

IUPACtert-butyl N-[6-chloro-3-nitro-2-(quinolin-6-ylmethyl)-4-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)nc(Cc2ccc3ncccc3c2)c1[N+](=O)[O-]
InChIInChI=1S/C20H19ClN4O4/c1-20(2,3)29-19(26)24-16-11-17(21)23-15(18(16)25(27)28)10-12-6-7-14-13(9-12)5-4-8-22-14/h4-9,11H,10H2,1-3H3,(H,23,24,26)
InChIKeyNPMOIVRCJMSPCV-UHFFFAOYSA-N
MW414.85 g/mol
LogP5.13
Rot. Bonds4

About tert-butyl N-[6-chloro-3-nitro-2-(quinolin-6-ylmethyl)-4-pyridinyl]carbamate

tert-butyl N-[6-chloro-3-nitro-2-(quinolin-6-ylmethyl)-4-pyridinyl]carbamate (PubChem CID 174810771) has the molecular formula C20H19ClN4O4 and a molecular weight of 414.85 g/mol. Its IUPAC name is tert-butyl N-[6-chloro-3-nitro-2-(quinolin-6-ylmethyl)-4-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-chloro-3-nitro-2-(quinolin-6-ylmethyl)-4-pyridinyl]carbamate
PubChem CID174810771
Molecular FormulaC20H19ClN4O4
Molecular Weight414.85 g/mol
Exact Mass414.11
IUPAC Nametert-butyl N-[6-chloro-3-nitro-2-(quinolin-6-ylmethyl)-4-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)nc(Cc2ccc3ncccc3c2)c1[N+](=O)[O-]
InChIInChI=1S/C20H19ClN4O4/c1-20(2,3)29-19(26)24-16-11-17(21)23-15(18(16)25(27)28)10-12-6-7-14-13(9-12)5-4-8-22-14/h4-9,11H,10H2,1-3H3,(H,23,24,26)
InChIKeyNPMOIVRCJMSPCV-UHFFFAOYSA-N
XLogP5.13
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.85
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

6-chloro-3-nitro-2-N-(quinolin-6-ylmethyl)pyridine-2,4-diamine
CID 86671447
methyl 6-chloro-4-(quinolin-6-ylmethylamino)pyridazine-3-carboxylate
CID 171090681
tert-butyl N-[6-chloro-3-nitro-2-(2-quinolin-6-ylethyl)-4-pyridinyl]carbamate;tert-butyl N-(2,6-dichloro-3-nitro-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis(tert-butyl N-[6-(1-methylpyrazol-4-yl)-3-nitro-2-(2-quinolin-6-ylethyl)-4-pyridinyl]carbamate);2,6-dichloro-3-nitropyridin-4-amine;5-(1-methylpyrazol-4-yl)-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-7-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;quinolin-6-ylmethanamine
CID 159628012
tert-butyl N-(quinoline-6-carbonylamino)carbamate
CID 155213246
6-chloro-4-(quinolin-6-ylmethylamino)pyridazine-3-carboxamide
CID 171090525
tert-butyl N-(3-quinolin-6-ylprop-2-ynyl)carbamate
CID 11687791
tert-butyl N-[2-(bromomethyl)-3-pyridinyl]carbamate
CID 133061112
tert-butyl N-(2-chloro-5-nitrophenyl)carbamate
CID 58553070
2,2-dimethyl-N-(quinolin-6-ylmethyl)propanamide
CID 110470774
tert-butyl N-[4-(aminomethyl)-2-nitrophenyl]carbamate
CID 175668347
tert-butyl N-[2-(7-methylquinolin-6-yl)ethyl]carbamate
CID 142472999
tert-butyl 3-(quinolin-6-ylmethylamino)azetidine-1-carboxylate
CID 103748619

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-chloro-3-nitro-2-(quinolin-6-ylmethyl)-4-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-chloro-3-nitro-2-(quinolin-6-ylmethyl)-4-pyridinyl]carbamate (CID 174810771) is tert-butyl N-[6-chloro-3-nitro-2-(quinolin-6-ylmethyl)-4-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-chloro-3-nitro-2-(quinolin-6-ylmethyl)-4-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-chloro-3-nitro-2-(quinolin-6-ylmethyl)-4-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(Cl)nc(Cc2ccc3ncccc3c2)c1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[6-chloro-3-nitro-2-(quinolin-6-ylmethyl)-4-pyridinyl]carbamate?
The InChIKey is NPMOIVRCJMSPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O4/c1-20(2,3)29-19(26)24-16-11-17(21)23-15(18(16)25(27)28)10-12-6-7-14-13(9-12)5-4-8-22-14/h4-9,11H,10H2,1-3H3,(H,23,24,26).
What are the key properties of tert-butyl N-[6-chloro-3-nitro-2-(quinolin-6-ylmethyl)-4-pyridinyl]carbamate?
tert-butyl N-[6-chloro-3-nitro-2-(quinolin-6-ylmethyl)-4-pyridinyl]carbamate has a molecular weight of 414.85 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-chloro-3-nitro-2-(quinolin-6-ylmethyl)-4-pyridinyl]carbamate is sourced from PubChem (CID 174810771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).