3-methoxypropyl 1-[[2-(4-tert-butylcyclohexyl)oxyquinazolin-6-yl]methyl]piperidine-4-carboxylate

C29H43N3O4 — CID 146331769

IUPAC3-methoxypropyl 1-[[2-(4-tert-butylcyclohexyl)oxyquinazolin-6-yl]methyl]piperidine-4-carboxylate
SMILESCOCCCOC(=O)C1CCN(Cc2ccc3nc(OC4CCC(C(C)(C)C)CC4)ncc3c2)CC1
InChIInChI=1S/C29H43N3O4/c1-29(2,3)24-7-9-25(10-8-24)36-28-30-19-23-18-21(6-11-26(23)31-28)20-32-14-12-22(13-15-32)27(33)35-17-5-16-34-4/h6,11,18-19,22,24-25H,5,7-10,12-17,20H2,1-4H3
InChIKeyGDHNSWLSCZVBCF-UHFFFAOYSA-N
MW497.68 g/mol
LogP5.41
Rot. Bonds9

About 3-methoxypropyl 1-[[2-(4-tert-butylcyclohexyl)oxyquinazolin-6-yl]methyl]piperidine-4-carboxylate

3-methoxypropyl 1-[[2-(4-tert-butylcyclohexyl)oxyquinazolin-6-yl]methyl]piperidine-4-carboxylate (PubChem CID 146331769) has the molecular formula C29H43N3O4 and a molecular weight of 497.68 g/mol. Its IUPAC name is 3-methoxypropyl 1-[[2-(4-tert-butylcyclohexyl)oxyquinazolin-6-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name3-methoxypropyl 1-[[2-(4-tert-butylcyclohexyl)oxyquinazolin-6-yl]methyl]piperidine-4-carboxylate
PubChem CID146331769
Molecular FormulaC29H43N3O4
Molecular Weight497.68 g/mol
Exact Mass497.33
IUPAC Name3-methoxypropyl 1-[[2-(4-tert-butylcyclohexyl)oxyquinazolin-6-yl]methyl]piperidine-4-carboxylate
SMILESCOCCCOC(=O)C1CCN(Cc2ccc3nc(OC4CCC(C(C)(C)C)CC4)ncc3c2)CC1
InChIInChI=1S/C29H43N3O4/c1-29(2,3)24-7-9-25(10-8-24)36-28-30-19-23-18-21(6-11-26(23)31-28)20-32-14-12-22(13-15-32)27(33)35-17-5-16-34-4/h6,11,18-19,22,24-25H,5,7-10,12-17,20H2,1-4H3
InChIKeyGDHNSWLSCZVBCF-UHFFFAOYSA-N
XLogP5.41
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid;methane;methyl 1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]pyrrolidine-3-carboxylate
CID 159481087
ethyl (3R)-1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-3-carboxylate
CID 66926766
ethane;ethyl 1-[[5-methyl-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 144562321
ethyl 1-[[6-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 118347020
ethyl 1-[[5-iodo-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 90051440
ethyl 1-[[5-(difluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 118340415
[6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]naphthalen-2-yl]oxidanium
CID 140661185
3-methoxypropyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 60562732
[1-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]piperidin-4-yl] hydrogen carbonate
CID 122471506
ethyl 1-[[6-[4-(trifluoromethyl)cyclohexyl]oxyquinolin-2-yl]methyl]piperidine-4-carboxylate;1-[[6-[4-(trifluoromethyl)cyclohexyl]oxyquinolin-2-yl]methyl]piperidine-4-carboxylic acid
CID 158808959
[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-ethylpiperidin-4-yl] hydrogen carbonate
CID 122471514
1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 158328113

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl 1-[[2-(4-tert-butylcyclohexyl)oxyquinazolin-6-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of 3-methoxypropyl 1-[[2-(4-tert-butylcyclohexyl)oxyquinazolin-6-yl]methyl]piperidine-4-carboxylate (CID 146331769) is 3-methoxypropyl 1-[[2-(4-tert-butylcyclohexyl)oxyquinazolin-6-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for 3-methoxypropyl 1-[[2-(4-tert-butylcyclohexyl)oxyquinazolin-6-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for 3-methoxypropyl 1-[[2-(4-tert-butylcyclohexyl)oxyquinazolin-6-yl]methyl]piperidine-4-carboxylate is COCCCOC(=O)C1CCN(Cc2ccc3nc(OC4CCC(C(C)(C)C)CC4)ncc3c2)CC1.
What is the InChIKey of 3-methoxypropyl 1-[[2-(4-tert-butylcyclohexyl)oxyquinazolin-6-yl]methyl]piperidine-4-carboxylate?
The InChIKey is GDHNSWLSCZVBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O4/c1-29(2,3)24-7-9-25(10-8-24)36-28-30-19-23-18-21(6-11-26(23)31-28)20-32-14-12-22(13-15-32)27(33)35-17-5-16-34-4/h6,11,18-19,22,24-25H,5,7-10,12-17,20H2,1-4H3.
What are the key properties of 3-methoxypropyl 1-[[2-(4-tert-butylcyclohexyl)oxyquinazolin-6-yl]methyl]piperidine-4-carboxylate?
3-methoxypropyl 1-[[2-(4-tert-butylcyclohexyl)oxyquinazolin-6-yl]methyl]piperidine-4-carboxylate has a molecular weight of 497.68 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl 1-[[2-(4-tert-butylcyclohexyl)oxyquinazolin-6-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 146331769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).