tert-butyl 4-[3-(6-hydroxy-4-oxoquinazolin-3-yl)propyl]-4-methylpiperidine-1-carboxylate

C22H31N3O4 — CID 166169115

IUPACtert-butyl 4-[3-(6-hydroxy-4-oxoquinazolin-3-yl)propyl]-4-methylpiperidine-1-carboxylate
SMILESCC1(CCCn2cnc3ccc(O)cc3c2=O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H31N3O4/c1-21(2,3)29-20(28)24-12-9-22(4,10-13-24)8-5-11-25-15-23-18-7-6-16(26)14-17(18)19(25)27/h6-7,14-15,26H,5,8-13H2,1-4H3
InChIKeyWOCCWLKPPCOLMR-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.92
Rot. Bonds4

About tert-butyl 4-[3-(6-hydroxy-4-oxoquinazolin-3-yl)propyl]-4-methylpiperidine-1-carboxylate

tert-butyl 4-[3-(6-hydroxy-4-oxoquinazolin-3-yl)propyl]-4-methylpiperidine-1-carboxylate (PubChem CID 166169115) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is tert-butyl 4-[3-(6-hydroxy-4-oxoquinazolin-3-yl)propyl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(6-hydroxy-4-oxoquinazolin-3-yl)propyl]-4-methylpiperidine-1-carboxylate
PubChem CID166169115
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Nametert-butyl 4-[3-(6-hydroxy-4-oxoquinazolin-3-yl)propyl]-4-methylpiperidine-1-carboxylate
SMILESCC1(CCCn2cnc3ccc(O)cc3c2=O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H31N3O4/c1-21(2,3)29-20(28)24-12-9-22(4,10-13-24)8-5-11-25-15-23-18-7-6-16(26)14-17(18)19(25)27/h6-7,14-15,26H,5,8-13H2,1-4H3
InChIKeyWOCCWLKPPCOLMR-UHFFFAOYSA-N
XLogP3.92
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-hydroxy-4-[(4-oxoquinazolin-3-yl)methyl]piperidine-1-carboxylate
CID 71278911
tert-butyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate
CID 31122265
tert-butyl 4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]piperidine-1-carboxylate
CID 164529534
6-hydroxy-3-[2-(methylamino)ethyl]quinazolin-4-one
CID 117264089
tert-butyl 4-[(7-amino-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 146923575
tert-butyl 4-[3-[2,3-bis[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoquinazolin-6-yl]piperazine-1-carboxylate
CID 91250393
tert-butyl 4-(2-aminoethyl)-4-methylpiperidine-1-carboxylate
CID 66660873
tert-butyl 4-methyl-4-propylpiperidine-1-carboxylate
CID 145107910
tert-butyl 9-(4-hydroxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 170979647
CID 163890377
CID 163890377
tert-butyl 4-formyl-4-[3-(2-oxoquinoxalin-1-yl)propyl]piperidine-1-carboxylate
CID 89292314
tert-butyl 4-[(7-bromo-4-oxothieno[3,4-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 175135286

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(6-hydroxy-4-oxoquinazolin-3-yl)propyl]-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(6-hydroxy-4-oxoquinazolin-3-yl)propyl]-4-methylpiperidine-1-carboxylate (CID 166169115) is tert-butyl 4-[3-(6-hydroxy-4-oxoquinazolin-3-yl)propyl]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(6-hydroxy-4-oxoquinazolin-3-yl)propyl]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(6-hydroxy-4-oxoquinazolin-3-yl)propyl]-4-methylpiperidine-1-carboxylate is CC1(CCCn2cnc3ccc(O)cc3c2=O)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3-(6-hydroxy-4-oxoquinazolin-3-yl)propyl]-4-methylpiperidine-1-carboxylate?
The InChIKey is WOCCWLKPPCOLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-21(2,3)29-20(28)24-12-9-22(4,10-13-24)8-5-11-25-15-23-18-7-6-16(26)14-17(18)19(25)27/h6-7,14-15,26H,5,8-13H2,1-4H3.
What are the key properties of tert-butyl 4-[3-(6-hydroxy-4-oxoquinazolin-3-yl)propyl]-4-methylpiperidine-1-carboxylate?
tert-butyl 4-[3-(6-hydroxy-4-oxoquinazolin-3-yl)propyl]-4-methylpiperidine-1-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(6-hydroxy-4-oxoquinazolin-3-yl)propyl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 166169115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).