tert-butyl 7-[(7R)-4-(2,3-dimethylphenyl)-7-(4-methyl-1,3-thiazol-5-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate

C31H39N5O2S — CID 170548438

IUPACtert-butyl 7-[(7R)-4-(2,3-dimethylphenyl)-7-(4-methyl-1,3-thiazol-5-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
SMILESCc1cccc(-c2nc(N3CCC4(CN(C(=O)OC(C)(C)C)C4)C3)nc3c2CC[C@@H](c2scnc2C)C3)c1C
InChIInChI=1S/C31H39N5O2S/c1-19-8-7-9-23(20(19)2)26-24-11-10-22(27-21(3)32-18-39-27)14-25(24)33-28(34-26)35-13-12-31(15-35)16-36(17-31)29(37)38-30(4,5)6/h7-9,18,22H,10-17H2,1-6H3/t22-/m1/s1
InChIKeyADSKODCRZJUAHQ-JOCHJYFZSA-N
MW545.75 g/mol
LogP6.25
Rot. Bonds3

About tert-butyl 7-[(7R)-4-(2,3-dimethylphenyl)-7-(4-methyl-1,3-thiazol-5-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate

tert-butyl 7-[(7R)-4-(2,3-dimethylphenyl)-7-(4-methyl-1,3-thiazol-5-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 170548438) has the molecular formula C31H39N5O2S and a molecular weight of 545.75 g/mol. Its IUPAC name is tert-butyl 7-[(7R)-4-(2,3-dimethylphenyl)-7-(4-methyl-1,3-thiazol-5-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(7R)-4-(2,3-dimethylphenyl)-7-(4-methyl-1,3-thiazol-5-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
PubChem CID170548438
Molecular FormulaC31H39N5O2S
Molecular Weight545.75 g/mol
Exact Mass545.28
IUPAC Nametert-butyl 7-[(7R)-4-(2,3-dimethylphenyl)-7-(4-methyl-1,3-thiazol-5-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
SMILESCc1cccc(-c2nc(N3CCC4(CN(C(=O)OC(C)(C)C)C4)C3)nc3c2CC[C@@H](c2scnc2C)C3)c1C
InChIInChI=1S/C31H39N5O2S/c1-19-8-7-9-23(20(19)2)26-24-11-10-22(27-21(3)32-18-39-27)14-25(24)33-28(34-26)35-13-12-31(15-35)16-36(17-31)29(37)38-30(4,5)6/h7-9,18,22H,10-17H2,1-6H3/t22-/m1/s1
InChIKeyADSKODCRZJUAHQ-JOCHJYFZSA-N
XLogP6.25
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.75
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 7-[(7R)-4-(2,3-dimethylphenyl)-7-(4-methyl-1,3-thiazol-5-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(7R)-4-(2,3-dimethylphenyl)-7-(4-methyl-1,3-thiazol-5-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?
The IUPAC name of tert-butyl 7-[(7R)-4-(2,3-dimethylphenyl)-7-(4-methyl-1,3-thiazol-5-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate (CID 170548438) is tert-butyl 7-[(7R)-4-(2,3-dimethylphenyl)-7-(4-methyl-1,3-thiazol-5-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[(7R)-4-(2,3-dimethylphenyl)-7-(4-methyl-1,3-thiazol-5-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[(7R)-4-(2,3-dimethylphenyl)-7-(4-methyl-1,3-thiazol-5-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate is Cc1cccc(-c2nc(N3CCC4(CN(C(=O)OC(C)(C)C)C4)C3)nc3c2CC[C@@H](c2scnc2C)C3)c1C.
What is the InChIKey of tert-butyl 7-[(7R)-4-(2,3-dimethylphenyl)-7-(4-methyl-1,3-thiazol-5-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?
The InChIKey is ADSKODCRZJUAHQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H39N5O2S/c1-19-8-7-9-23(20(19)2)26-24-11-10-22(27-21(3)32-18-39-27)14-25(24)33-28(34-26)35-13-12-31(15-35)16-36(17-31)29(37)38-30(4,5)6/h7-9,18,22H,10-17H2,1-6H3/t22-/m1/s1.
What are the key properties of tert-butyl 7-[(7R)-4-(2,3-dimethylphenyl)-7-(4-methyl-1,3-thiazol-5-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?
tert-butyl 7-[(7R)-4-(2,3-dimethylphenyl)-7-(4-methyl-1,3-thiazol-5-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 545.75 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(7R)-4-(2,3-dimethylphenyl)-7-(4-methyl-1,3-thiazol-5-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 170548438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).