tert-butyl 7-[[8-(1-methylindazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C29H31N7O2 — CID 59612433

IUPACtert-butyl 7-[[8-(1-methylindazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCn1ncc2c(-c3cccn4nc(Nc5ccc6c(c5)CCN(C(=O)OC(C)(C)C)CC6)nc34)cccc21
InChIInChI=1S/C29H31N7O2/c1-29(2,3)38-28(37)35-15-12-19-10-11-21(17-20(19)13-16-35)31-27-32-26-23(8-6-14-36(26)33-27)22-7-5-9-25-24(22)18-30-34(25)4/h5-11,14,17-18H,12-13,15-16H2,1-4H3,(H,31,33)
InChIKeyMAZKPYXDQCNDAZ-UHFFFAOYSA-N
MW509.61 g/mol
LogP5.36
Rot. Bonds3

About tert-butyl 7-[[8-(1-methylindazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

tert-butyl 7-[[8-(1-methylindazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 59612433) has the molecular formula C29H31N7O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is tert-butyl 7-[[8-(1-methylindazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[8-(1-methylindazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID59612433
Molecular FormulaC29H31N7O2
Molecular Weight509.61 g/mol
Exact Mass509.25
IUPAC Nametert-butyl 7-[[8-(1-methylindazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCn1ncc2c(-c3cccn4nc(Nc5ccc6c(c5)CCN(C(=O)OC(C)(C)C)CC6)nc34)cccc21
InChIInChI=1S/C29H31N7O2/c1-29(2,3)38-28(37)35-15-12-19-10-11-21(17-20(19)13-16-35)31-27-32-26-23(8-6-14-36(26)33-27)22-7-5-9-25-24(22)18-30-34(25)4/h5-11,14,17-18H,12-13,15-16H2,1-4H3,(H,31,33)
InChIKeyMAZKPYXDQCNDAZ-UHFFFAOYSA-N
XLogP5.36
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 7-[[8-(1-methylindazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[8-(1-methylindazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of tert-butyl 7-[[8-(1-methylindazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 59612433) is tert-butyl 7-[[8-(1-methylindazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 7-[[8-(1-methylindazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl 7-[[8-(1-methylindazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is Cn1ncc2c(-c3cccn4nc(Nc5ccc6c(c5)CCN(C(=O)OC(C)(C)C)CC6)nc34)cccc21.
What is the InChIKey of tert-butyl 7-[[8-(1-methylindazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is MAZKPYXDQCNDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O2/c1-29(2,3)38-28(37)35-15-12-19-10-11-21(17-20(19)13-16-35)31-27-32-26-23(8-6-14-36(26)33-27)22-7-5-9-25-24(22)18-30-34(25)4/h5-11,14,17-18H,12-13,15-16H2,1-4H3,(H,31,33).
What are the key properties of tert-butyl 7-[[8-(1-methylindazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
tert-butyl 7-[[8-(1-methylindazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 509.61 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[8-(1-methylindazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 59612433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).