tert-butyl (3R)-3-[[7-(2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate

C25H28N6O4S — CID 130475352

IUPACtert-butyl (3R)-3-[[7-(2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCc1ncccc1N1C(=O)Nc2c(C(=O)N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)sc3nccc1c23
InChIInChI=1S/C25H28N6O4S/c1-14-16(8-5-10-26-14)31-17-9-11-27-22-18(17)19(29-23(31)33)20(36-22)21(32)28-15-7-6-12-30(13-15)24(34)35-25(2,3)4/h5,8-11,15H,6-7,12-13H2,1-4H3,(H,28,32)(H,29,33)/t15-/m1/s1
InChIKeyQVZPTHQFDDFSAZ-OAHLLOKOSA-N
MW508.60 g/mol
LogP4.81
Rot. Bonds3

About tert-butyl (3R)-3-[[7-(2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[7-(2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 130475352) has the molecular formula C25H28N6O4S and a molecular weight of 508.60 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[7-(2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[7-(2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID130475352
Molecular FormulaC25H28N6O4S
Molecular Weight508.60 g/mol
Exact Mass508.19
IUPAC Nametert-butyl (3R)-3-[[7-(2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCc1ncccc1N1C(=O)Nc2c(C(=O)N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)sc3nccc1c23
InChIInChI=1S/C25H28N6O4S/c1-14-16(8-5-10-26-14)31-17-9-11-27-22-18(17)19(29-23(31)33)20(36-22)21(32)28-15-7-6-12-30(13-15)24(34)35-25(2,3)4/h5,8-11,15H,6-7,12-13H2,1-4H3,(H,28,32)(H,29,33)/t15-/m1/s1
InChIKeyQVZPTHQFDDFSAZ-OAHLLOKOSA-N
XLogP4.81
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3R)-3-[[7-(2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[[7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate
CID 140812170
tert-butyl (3R)-3-[[6-oxo-7-(4-phenylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate
CID 130475392
tert-butyl (3R)-3-[[7-(3-methyl-5-phenoxy-2-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate
CID 130475584
tert-butyl 2-[3-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carbonyl]azetidine-1-carboxylate
CID 130475492
tert-butyl 4-[[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate
CID 129223226
7-(2-fluorophenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129222717
7-(4-tert-butylsulfonylphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130474814
N-(1-acetylpiperidin-3-yl)-7-(2-methyl-4-pyridazin-3-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130475168
N-[(3R)-1-acetylpiperidin-3-yl]-7-(2-methyl-4-pyridazin-3-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129223042
tert-butyl (3R,5R)-3-methoxy-5-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate
CID 140812228
7-(3-chloro-4-methylphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130474786
7-[2-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130475012

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[7-(2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[7-(2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate (CID 130475352) is tert-butyl (3R)-3-[[7-(2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[7-(2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[7-(2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate is Cc1ncccc1N1C(=O)Nc2c(C(=O)N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)sc3nccc1c23.
What is the InChIKey of tert-butyl (3R)-3-[[7-(2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is QVZPTHQFDDFSAZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H28N6O4S/c1-14-16(8-5-10-26-14)31-17-9-11-27-22-18(17)19(29-23(31)33)20(36-22)21(32)28-15-7-6-12-30(13-15)24(34)35-25(2,3)4/h5,8-11,15H,6-7,12-13H2,1-4H3,(H,28,32)(H,29,33)/t15-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[7-(2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[7-(2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 508.60 g/mol, XLogP of 4.81, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[7-(2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 130475352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).