tert-butyl N-[[3-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octan-6-yl]sulfonyl]carbamate

C21H29N5O4S — CID 157051802

IUPACtert-butyl N-[[3-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octan-6-yl]sulfonyl]carbamate
SMILESCc1cc2ncnc(N3CC4CC(C3)N(S(=O)(=O)NC(=O)OC(C)(C)C)C4)c2cc1C
InChIInChI=1S/C21H29N5O4S/c1-13-6-17-18(7-14(13)2)22-12-23-19(17)25-9-15-8-16(11-25)26(10-15)31(28,29)24-20(27)30-21(3,4)5/h6-7,12,15-16H,8-11H2,1-5H3,(H,24,27)
InChIKeyXNSHJRKSAZSZIM-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.53
Rot. Bonds3

About tert-butyl N-[[3-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octan-6-yl]sulfonyl]carbamate

tert-butyl N-[[3-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octan-6-yl]sulfonyl]carbamate (PubChem CID 157051802) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is tert-butyl N-[[3-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octan-6-yl]sulfonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octan-6-yl]sulfonyl]carbamate
PubChem CID157051802
Molecular FormulaC21H29N5O4S
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC Nametert-butyl N-[[3-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octan-6-yl]sulfonyl]carbamate
SMILESCc1cc2ncnc(N3CC4CC(C3)N(S(=O)(=O)NC(=O)OC(C)(C)C)C4)c2cc1C
InChIInChI=1S/C21H29N5O4S/c1-13-6-17-18(7-14(13)2)22-12-23-19(17)25-9-15-8-16(11-25)26(10-15)31(28,29)24-20(27)30-21(3,4)5/h6-7,12,15-16H,8-11H2,1-5H3,(H,24,27)
InChIKeyXNSHJRKSAZSZIM-UHFFFAOYSA-N
XLogP2.53
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octan-6-yl]sulfonyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octan-6-yl]sulfonyl]carbamate (CID 157051802) is tert-butyl N-[[3-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octan-6-yl]sulfonyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octan-6-yl]sulfonyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octan-6-yl]sulfonyl]carbamate is Cc1cc2ncnc(N3CC4CC(C3)N(S(=O)(=O)NC(=O)OC(C)(C)C)C4)c2cc1C.
What is the InChIKey of tert-butyl N-[[3-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octan-6-yl]sulfonyl]carbamate?
The InChIKey is XNSHJRKSAZSZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-13-6-17-18(7-14(13)2)22-12-23-19(17)25-9-15-8-16(11-25)26(10-15)31(28,29)24-20(27)30-21(3,4)5/h6-7,12,15-16H,8-11H2,1-5H3,(H,24,27).
What are the key properties of tert-butyl N-[[3-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octan-6-yl]sulfonyl]carbamate?
tert-butyl N-[[3-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octan-6-yl]sulfonyl]carbamate has a molecular weight of 447.56 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octan-6-yl]sulfonyl]carbamate is sourced from PubChem (CID 157051802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).