4-(6-iodoquinazolin-4-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid

C19H22IN3O4 — CID 90800347

IUPAC4-(6-iodoquinazolin-4-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C1(c2ncnc3ccc(I)cc23)CCN(C(=O)O)CC1
InChIInChI=1S/C19H22IN3O4/c1-18(2,3)27-16(24)19(6-8-23(9-7-19)17(25)26)15-13-10-12(20)4-5-14(13)21-11-22-15/h4-5,10-11H,6-9H2,1-3H3,(H,25,26)
InChIKeyFCABPWAHLUWPIW-UHFFFAOYSA-N
MW483.31 g/mol
LogP3.59
Rot. Bonds2

About 4-(6-iodoquinazolin-4-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid

4-(6-iodoquinazolin-4-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid (PubChem CID 90800347) has the molecular formula C19H22IN3O4 and a molecular weight of 483.31 g/mol. Its IUPAC name is 4-(6-iodoquinazolin-4-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(6-iodoquinazolin-4-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid
PubChem CID90800347
Molecular FormulaC19H22IN3O4
Molecular Weight483.31 g/mol
Exact Mass483.07
IUPAC Name4-(6-iodoquinazolin-4-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C1(c2ncnc3ccc(I)cc23)CCN(C(=O)O)CC1
InChIInChI=1S/C19H22IN3O4/c1-18(2,3)27-16(24)19(6-8-23(9-7-19)17(25)26)15-13-10-12(20)4-5-14(13)21-11-22-15/h4-5,10-11H,6-9H2,1-3H3,(H,25,26)
InChIKeyFCABPWAHLUWPIW-UHFFFAOYSA-N
XLogP3.59
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.31
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(6,7-dimethoxyquinazolin-4-yl)-4-methoxycarbonylpiperidine-1-carboxylic acid;2,2-dimethylpropane
CID 158926816
1-O-tert-butyl 4-O-methyl 4-quinazolin-4-ylpiperidine-1,4-dicarboxylate
CID 58770778
1-O-tert-butyl 4-O-methyl 4-(7-fluoroquinazolin-4-yl)piperidine-1,4-dicarboxylate
CID 59551761
4-(7-chloroquinazolin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 150881837
4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid
CID 67155743
4-(6-iodoquinolin-4-yl)oxypiperidine-1-carboxylic acid
CID 69468516
tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)-4-cyanopiperidine-1-carboxylate
CID 146625138
4-(6,7-dimethoxyquinazolin-4-yl)-4-pyrimidin-5-ylpiperidine-1-carboxylic acid
CID 91293933
tert-butyl 2-[6-(2-phenylethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 168924966
4-(6,7-dimethoxyquinazolin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylic acid
CID 90847821
tert-butyl 1-[1-(6-fluoroquinoline-4-carbonyl)-4-hydroxypiperidin-4-yl]cyclopropane-1-carboxylate
CID 139513228
1-O-tert-butyl 4-O-methyl 4-(6-bromo-3-nitrosoquinolin-4-yl)piperidine-1,4-dicarboxylate
CID 146482013

Frequently Asked Questions

What is the IUPAC name of 4-(6-iodoquinazolin-4-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-(6-iodoquinazolin-4-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid (CID 90800347) is 4-(6-iodoquinazolin-4-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(6-iodoquinazolin-4-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-(6-iodoquinazolin-4-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid is CC(C)(C)OC(=O)C1(c2ncnc3ccc(I)cc23)CCN(C(=O)O)CC1.
What is the InChIKey of 4-(6-iodoquinazolin-4-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid?
The InChIKey is FCABPWAHLUWPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22IN3O4/c1-18(2,3)27-16(24)19(6-8-23(9-7-19)17(25)26)15-13-10-12(20)4-5-14(13)21-11-22-15/h4-5,10-11H,6-9H2,1-3H3,(H,25,26).
What are the key properties of 4-(6-iodoquinazolin-4-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid?
4-(6-iodoquinazolin-4-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid has a molecular weight of 483.31 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-iodoquinazolin-4-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 90800347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).