2-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-methyl-7-methylsulfonylquinazoline

C16H20N4O2S — CID 56720986

IUPAC2-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-methyl-7-methylsulfonylquinazoline
SMILESCc1nc(N2C[C@H]3CC[C@@H](C2)N3)nc2cc(S(C)(=O)=O)ccc12
InChIInChI=1S/C16H20N4O2S/c1-10-14-6-5-13(23(2,21)22)7-15(14)19-16(17-10)20-8-11-3-4-12(9-20)18-11/h5-7,11-12,18H,3-4,8-9H2,1-2H3/t11-,12+
InChIKeyYUGAMROIHGZVDC-TXEJJXNPSA-N
MW332.43 g/mol
LogP1.28
Rot. Bonds2

About 2-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-methyl-7-methylsulfonylquinazoline

2-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-methyl-7-methylsulfonylquinazoline (PubChem CID 56720986) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-methyl-7-methylsulfonylquinazoline.

Molecular Properties

Compound Name2-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-methyl-7-methylsulfonylquinazoline
PubChem CID56720986
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name2-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-methyl-7-methylsulfonylquinazoline
SMILESCc1nc(N2C[C@H]3CC[C@@H](C2)N3)nc2cc(S(C)(=O)=O)ccc12
InChIInChI=1S/C16H20N4O2S/c1-10-14-6-5-13(23(2,21)22)7-15(14)19-16(17-10)20-8-11-3-4-12(9-20)18-11/h5-7,11-12,18H,3-4,8-9H2,1-2H3/t11-,12+
InChIKeyYUGAMROIHGZVDC-TXEJJXNPSA-N
XLogP1.28
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-methyl-7-methylsulfonylquinazoline?
The IUPAC name of 2-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-methyl-7-methylsulfonylquinazoline (CID 56720986) is 2-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-methyl-7-methylsulfonylquinazoline.
What is the SMILES notation for 2-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-methyl-7-methylsulfonylquinazoline?
The canonical SMILES for 2-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-methyl-7-methylsulfonylquinazoline is Cc1nc(N2C[C@H]3CC[C@@H](C2)N3)nc2cc(S(C)(=O)=O)ccc12.
What is the InChIKey of 2-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-methyl-7-methylsulfonylquinazoline?
The InChIKey is YUGAMROIHGZVDC-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-10-14-6-5-13(23(2,21)22)7-15(14)19-16(17-10)20-8-11-3-4-12(9-20)18-11/h5-7,11-12,18H,3-4,8-9H2,1-2H3/t11-,12+.
What are the key properties of 2-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-methyl-7-methylsulfonylquinazoline?
2-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-methyl-7-methylsulfonylquinazoline has a molecular weight of 332.43 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-methyl-7-methylsulfonylquinazoline is sourced from PubChem (CID 56720986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).