tert-butyl (4aS)-7-chloro-6-methyl-8-(5-methyl-1H-indazol-4-yl)-11-oxo-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxylate

C26H30ClN5O3 — CID 155684138

IUPACtert-butyl (4aS)-7-chloro-6-methyl-8-(5-methyl-1H-indazol-4-yl)-11-oxo-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxylate
SMILESCc1ccc2[nH]ncc2c1-c1ccc2c(c1Cl)N(C)C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C2=O
InChIInChI=1S/C26H30ClN5O3/c1-15-6-9-20-19(12-28-29-20)21(15)17-7-8-18-23(22(17)27)30(5)13-16-14-31(10-11-32(16)24(18)33)25(34)35-26(2,3)4/h6-9,12,16H,10-11,13-14H2,1-5H3,(H,28,29)/t16-/m0/s1
InChIKeyIPJJATYXRMWOEU-INIZCTEOSA-N
MW496.01 g/mol
LogP4.70
Rot. Bonds1

About tert-butyl (4aS)-7-chloro-6-methyl-8-(5-methyl-1H-indazol-4-yl)-11-oxo-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxylate

tert-butyl (4aS)-7-chloro-6-methyl-8-(5-methyl-1H-indazol-4-yl)-11-oxo-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxylate (PubChem CID 155684138) has the molecular formula C26H30ClN5O3 and a molecular weight of 496.01 g/mol. Its IUPAC name is tert-butyl (4aS)-7-chloro-6-methyl-8-(5-methyl-1H-indazol-4-yl)-11-oxo-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aS)-7-chloro-6-methyl-8-(5-methyl-1H-indazol-4-yl)-11-oxo-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxylate
PubChem CID155684138
Molecular FormulaC26H30ClN5O3
Molecular Weight496.01 g/mol
Exact Mass495.20
IUPAC Nametert-butyl (4aS)-7-chloro-6-methyl-8-(5-methyl-1H-indazol-4-yl)-11-oxo-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxylate
SMILESCc1ccc2[nH]ncc2c1-c1ccc2c(c1Cl)N(C)C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C2=O
InChIInChI=1S/C26H30ClN5O3/c1-15-6-9-20-19(12-28-29-20)21(15)17-7-8-18-23(22(17)27)30(5)13-16-14-31(10-11-32(16)24(18)33)25(34)35-26(2,3)4/h6-9,12,16H,10-11,13-14H2,1-5H3,(H,28,29)/t16-/m0/s1
InChIKeyIPJJATYXRMWOEU-INIZCTEOSA-N
XLogP4.70
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4aS)-7-chloro-6-methyl-8-(5-methyl-1H-indazol-4-yl)-11-oxo-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS)-7-chloro-6-methyl-8-(5-methyl-1H-indazol-4-yl)-11-oxo-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of tert-butyl (4aS)-7-chloro-6-methyl-8-(5-methyl-1H-indazol-4-yl)-11-oxo-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxylate (CID 155684138) is tert-butyl (4aS)-7-chloro-6-methyl-8-(5-methyl-1H-indazol-4-yl)-11-oxo-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for tert-butyl (4aS)-7-chloro-6-methyl-8-(5-methyl-1H-indazol-4-yl)-11-oxo-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for tert-butyl (4aS)-7-chloro-6-methyl-8-(5-methyl-1H-indazol-4-yl)-11-oxo-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxylate is Cc1ccc2[nH]ncc2c1-c1ccc2c(c1Cl)N(C)C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C2=O.
What is the InChIKey of tert-butyl (4aS)-7-chloro-6-methyl-8-(5-methyl-1H-indazol-4-yl)-11-oxo-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxylate?
The InChIKey is IPJJATYXRMWOEU-INIZCTEOSA-N. The full InChI is InChI=1S/C26H30ClN5O3/c1-15-6-9-20-19(12-28-29-20)21(15)17-7-8-18-23(22(17)27)30(5)13-16-14-31(10-11-32(16)24(18)33)25(34)35-26(2,3)4/h6-9,12,16H,10-11,13-14H2,1-5H3,(H,28,29)/t16-/m0/s1.
What are the key properties of tert-butyl (4aS)-7-chloro-6-methyl-8-(5-methyl-1H-indazol-4-yl)-11-oxo-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxylate?
tert-butyl (4aS)-7-chloro-6-methyl-8-(5-methyl-1H-indazol-4-yl)-11-oxo-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxylate has a molecular weight of 496.01 g/mol, XLogP of 4.70, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aS)-7-chloro-6-methyl-8-(5-methyl-1H-indazol-4-yl)-11-oxo-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 155684138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).