tert-butyl-[[4-[[[2-(6-fluoro-3-pyridinyl)quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid

C28H33FN4O3 — CID 68877107

IUPACtert-butyl-[[4-[[[2-(6-fluoro-3-pyridinyl)quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid
SMILESCC(C)(C)N(CC1CCC(CNC(=O)c2cc(-c3ccc(F)nc3)nc3ccccc23)CC1)C(=O)O
InChIInChI=1S/C28H33FN4O3/c1-28(2,3)33(27(35)36)17-19-10-8-18(9-11-19)15-31-26(34)22-14-24(20-12-13-25(29)30-16-20)32-23-7-5-4-6-21(22)23/h4-7,12-14,16,18-19H,8-11,15,17H2,1-3H3,(H,31,34)(H,35,36)
InChIKeyLWECPUYJWLQOQM-UHFFFAOYSA-N
MW492.60 g/mol
LogP5.75
Rot. Bonds6

About tert-butyl-[[4-[[[2-(6-fluoro-3-pyridinyl)quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid

tert-butyl-[[4-[[[2-(6-fluoro-3-pyridinyl)quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid (PubChem CID 68877107) has the molecular formula C28H33FN4O3 and a molecular weight of 492.60 g/mol. Its IUPAC name is tert-butyl-[[4-[[[2-(6-fluoro-3-pyridinyl)quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[4-[[[2-(6-fluoro-3-pyridinyl)quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid
PubChem CID68877107
Molecular FormulaC28H33FN4O3
Molecular Weight492.60 g/mol
Exact Mass492.25
IUPAC Nametert-butyl-[[4-[[[2-(6-fluoro-3-pyridinyl)quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid
SMILESCC(C)(C)N(CC1CCC(CNC(=O)c2cc(-c3ccc(F)nc3)nc3ccccc23)CC1)C(=O)O
InChIInChI=1S/C28H33FN4O3/c1-28(2,3)33(27(35)36)17-19-10-8-18(9-11-19)15-31-26(34)22-14-24(20-12-13-25(29)30-16-20)32-23-7-5-4-6-21(22)23/h4-7,12-14,16,18-19H,8-11,15,17H2,1-3H3,(H,31,34)(H,35,36)
InChIKeyLWECPUYJWLQOQM-UHFFFAOYSA-N
XLogP5.75
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl-[[4-[[[2-(6-fluoro-3-pyridinyl)quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl-[[4-[[[2-[6-(1-hydroxypropan-2-ylamino)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid
CID 68875253
[4-[[[2-[6-(2-methoxyethylamino)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methylcarbamic acid
CID 69029071
2-(3-bromophenyl)-N-(cyclopropylmethyl)quinoline-4-carboxamide
CID 95756265
[4-[[(2-pyridin-4-ylquinoline-4-carbonyl)amino]methyl]cyclohexyl]methylcarbamic acid
CID 69025406
[4-[[[2-[4-(aminomethyl)phenyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methylcarbamic acid
CID 68875975
[4-[[[2-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methylcarbamic acid
CID 69027830
N-(azetidin-3-ylmethyl)-2-phenylquinoline-4-carboxamide
CID 162460260
(5-methyl-1,2-oxazol-3-yl)methyl-[[4-[[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid
CID 69027613
2-(3-carbamoylphenyl)-N-[[4-(methylaminomethyl)cyclohexyl]methyl]quinoline-4-carboxamide
CID 70991240
N-[2,2-dimethyl-3-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]propyl]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 2334871
N-[2,2-dimethyl-3-[[2-(4-phenylphenyl)quinoline-4-carbonyl]amino]propyl]-2-(4-phenylphenyl)quinoline-4-carboxamide
CID 4057293
[4-[[[2-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl N-(oxan-4-yl)carbamate
CID 91442195

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[4-[[[2-(6-fluoro-3-pyridinyl)quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[4-[[[2-(6-fluoro-3-pyridinyl)quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid (CID 68877107) is tert-butyl-[[4-[[[2-(6-fluoro-3-pyridinyl)quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[4-[[[2-(6-fluoro-3-pyridinyl)quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[4-[[[2-(6-fluoro-3-pyridinyl)quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid is CC(C)(C)N(CC1CCC(CNC(=O)c2cc(-c3ccc(F)nc3)nc3ccccc23)CC1)C(=O)O.
What is the InChIKey of tert-butyl-[[4-[[[2-(6-fluoro-3-pyridinyl)quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid?
The InChIKey is LWECPUYJWLQOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O3/c1-28(2,3)33(27(35)36)17-19-10-8-18(9-11-19)15-31-26(34)22-14-24(20-12-13-25(29)30-16-20)32-23-7-5-4-6-21(22)23/h4-7,12-14,16,18-19H,8-11,15,17H2,1-3H3,(H,31,34)(H,35,36).
What are the key properties of tert-butyl-[[4-[[[2-(6-fluoro-3-pyridinyl)quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid?
tert-butyl-[[4-[[[2-(6-fluoro-3-pyridinyl)quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid has a molecular weight of 492.60 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[4-[[[2-(6-fluoro-3-pyridinyl)quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid is sourced from PubChem (CID 68877107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).