1-tert-butyl-3-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]urea

C22H27N7O — CID 67527446

IUPAC1-tert-butyl-3-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]urea
SMILESCNc1nc2[nH]c(-c3cccc(CNC(=O)NC(C)(C)C)c3)cc2c2c1ncn2C
InChIInChI=1S/C22H27N7O/c1-22(2,3)28-21(30)24-11-13-7-6-8-14(9-13)16-10-15-18-17(25-12-29(18)5)20(23-4)27-19(15)26-16/h6-10,12H,11H2,1-5H3,(H2,23,26,27)(H2,24,28,30)
InChIKeyARHSOLAQFILIEL-UHFFFAOYSA-N
MW405.51 g/mol
LogP3.76
Rot. Bonds4

About 1-tert-butyl-3-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]urea

1-tert-butyl-3-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]urea (PubChem CID 67527446) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is 1-tert-butyl-3-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]urea
PubChem CID67527446
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Name1-tert-butyl-3-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]urea
SMILESCNc1nc2[nH]c(-c3cccc(CNC(=O)NC(C)(C)C)c3)cc2c2c1ncn2C
InChIInChI=1S/C22H27N7O/c1-22(2,3)28-21(30)24-11-13-7-6-8-14(9-13)16-10-15-18-17(25-12-29(18)5)20(23-4)27-19(15)26-16/h6-10,12H,11H2,1-5H3,(H2,23,26,27)(H2,24,28,30)
InChIKeyARHSOLAQFILIEL-UHFFFAOYSA-N
XLogP3.76
TPSA99.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-tert-butyl-3-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]urea?
The IUPAC name of 1-tert-butyl-3-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]urea (CID 67527446) is 1-tert-butyl-3-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]urea?
The canonical SMILES for 1-tert-butyl-3-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]urea is CNc1nc2[nH]c(-c3cccc(CNC(=O)NC(C)(C)C)c3)cc2c2c1ncn2C.
What is the InChIKey of 1-tert-butyl-3-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]urea?
The InChIKey is ARHSOLAQFILIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O/c1-22(2,3)28-21(30)24-11-13-7-6-8-14(9-13)16-10-15-18-17(25-12-29(18)5)20(23-4)27-19(15)26-16/h6-10,12H,11H2,1-5H3,(H2,23,26,27)(H2,24,28,30).
What are the key properties of 1-tert-butyl-3-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]urea?
1-tert-butyl-3-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]urea has a molecular weight of 405.51 g/mol, XLogP of 3.76, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]urea is sourced from PubChem (CID 67527446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).