tert-butyl N-[[1-(4-oxo-3H-quinazolin-2-yl)piperidin-3-yl]methyl]carbamate

C19H26N4O3 — CID 137268454

IUPACtert-butyl N-[[1-(4-oxo-3H-quinazolin-2-yl)piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCN(c2nc3ccccc3c(=O)[nH]2)C1
InChIInChI=1S/C19H26N4O3/c1-19(2,3)26-18(25)20-11-13-7-6-10-23(12-13)17-21-15-9-5-4-8-14(15)16(24)22-17/h4-5,8-9,13H,6-7,10-12H2,1-3H3,(H,20,25)(H,21,22,24)
InChIKeyOKPOXNWWTQYDAQ-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.66
Rot. Bonds3

About tert-butyl N-[[1-(4-oxo-3H-quinazolin-2-yl)piperidin-3-yl]methyl]carbamate

tert-butyl N-[[1-(4-oxo-3H-quinazolin-2-yl)piperidin-3-yl]methyl]carbamate (PubChem CID 137268454) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is tert-butyl N-[[1-(4-oxo-3H-quinazolin-2-yl)piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(4-oxo-3H-quinazolin-2-yl)piperidin-3-yl]methyl]carbamate
PubChem CID137268454
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Nametert-butyl N-[[1-(4-oxo-3H-quinazolin-2-yl)piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCN(c2nc3ccccc3c(=O)[nH]2)C1
InChIInChI=1S/C19H26N4O3/c1-19(2,3)26-18(25)20-11-13-7-6-10-23(12-13)17-21-15-9-5-4-8-14(15)16(24)22-17/h4-5,8-9,13H,6-7,10-12H2,1-3H3,(H,20,25)(H,21,22,24)
InChIKeyOKPOXNWWTQYDAQ-UHFFFAOYSA-N
XLogP2.66
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(4-oxo-3H-quinazolin-2-yl)piperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(4-oxo-3H-quinazolin-2-yl)piperidin-3-yl]methyl]carbamate (CID 137268454) is tert-butyl N-[[1-(4-oxo-3H-quinazolin-2-yl)piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(4-oxo-3H-quinazolin-2-yl)piperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(4-oxo-3H-quinazolin-2-yl)piperidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCCN(c2nc3ccccc3c(=O)[nH]2)C1.
What is the InChIKey of tert-butyl N-[[1-(4-oxo-3H-quinazolin-2-yl)piperidin-3-yl]methyl]carbamate?
The InChIKey is OKPOXNWWTQYDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-19(2,3)26-18(25)20-11-13-7-6-10-23(12-13)17-21-15-9-5-4-8-14(15)16(24)22-17/h4-5,8-9,13H,6-7,10-12H2,1-3H3,(H,20,25)(H,21,22,24).
What are the key properties of tert-butyl N-[[1-(4-oxo-3H-quinazolin-2-yl)piperidin-3-yl]methyl]carbamate?
tert-butyl N-[[1-(4-oxo-3H-quinazolin-2-yl)piperidin-3-yl]methyl]carbamate has a molecular weight of 358.44 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(4-oxo-3H-quinazolin-2-yl)piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 137268454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).