1-O-tert-butyl 2-O-methyl 4-(7-methoxy-4-methylquinazolin-6-yl)oxypiperidine-1,2-dicarboxylate

C22H29N3O6 — CID 58318676

IUPAC1-O-tert-butyl 2-O-methyl 4-(7-methoxy-4-methylquinazolin-6-yl)oxypiperidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(Oc2cc3c(C)ncnc3cc2OC)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H29N3O6/c1-13-15-10-19(18(28-5)11-16(15)24-12-23-13)30-14-7-8-25(17(9-14)20(26)29-6)21(27)31-22(2,3)4/h10-12,14,17H,7-9H2,1-6H3
InChIKeyMDQKIMIVBODADH-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.27
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl 4-(7-methoxy-4-methylquinazolin-6-yl)oxypiperidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-(7-methoxy-4-methylquinazolin-6-yl)oxypiperidine-1,2-dicarboxylate (PubChem CID 58318676) has the molecular formula C22H29N3O6 and a molecular weight of 431.49 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-(7-methoxy-4-methylquinazolin-6-yl)oxypiperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-(7-methoxy-4-methylquinazolin-6-yl)oxypiperidine-1,2-dicarboxylate
PubChem CID58318676
Molecular FormulaC22H29N3O6
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Name1-O-tert-butyl 2-O-methyl 4-(7-methoxy-4-methylquinazolin-6-yl)oxypiperidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(Oc2cc3c(C)ncnc3cc2OC)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H29N3O6/c1-13-15-10-19(18(28-5)11-16(15)24-12-23-13)30-14-7-8-25(17(9-14)20(26)29-6)21(27)31-22(2,3)4/h10-12,14,17H,7-9H2,1-6H3
InChIKeyMDQKIMIVBODADH-UHFFFAOYSA-N
XLogP3.27
TPSA100.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(7-methoxy-4-methylquinazolin-6-yl)oxypiperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(7-methoxy-4-methylquinazolin-6-yl)oxypiperidine-1,2-dicarboxylate (CID 58318676) is 1-O-tert-butyl 2-O-methyl 4-(7-methoxy-4-methylquinazolin-6-yl)oxypiperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-(7-methoxy-4-methylquinazolin-6-yl)oxypiperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-(7-methoxy-4-methylquinazolin-6-yl)oxypiperidine-1,2-dicarboxylate is COC(=O)C1CC(Oc2cc3c(C)ncnc3cc2OC)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-(7-methoxy-4-methylquinazolin-6-yl)oxypiperidine-1,2-dicarboxylate?
The InChIKey is MDQKIMIVBODADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6/c1-13-15-10-19(18(28-5)11-16(15)24-12-23-13)30-14-7-8-25(17(9-14)20(26)29-6)21(27)31-22(2,3)4/h10-12,14,17H,7-9H2,1-6H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-(7-methoxy-4-methylquinazolin-6-yl)oxypiperidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-(7-methoxy-4-methylquinazolin-6-yl)oxypiperidine-1,2-dicarboxylate has a molecular weight of 431.49 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 4-(7-methoxy-4-methylquinazolin-6-yl)oxypiperidine-1,2-dicarboxylate is sourced from PubChem (CID 58318676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).