tert-butyl 5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-6-methyl-4H-imidazo[1,5-a]quinoxaline-3-carboxylate

C23H31N5O3 — CID 10812312

IUPACtert-butyl 5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-6-methyl-4H-imidazo[1,5-a]quinoxaline-3-carboxylate
SMILESCc1cccc2c1N(C(=O)N1C[C@@H](C)N[C@@H](C)C1)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIInChI=1S/C23H31N5O3/c1-14-8-7-9-17-20(14)27(22(30)26-10-15(2)25-16(3)11-26)12-18-19(24-13-28(17)18)21(29)31-23(4,5)6/h7-9,13,15-16,25H,10-12H2,1-6H3/t15-,16+
InChIKeyDOQMHNQYZUWGOY-IYBDPMFKSA-N
MW425.53 g/mol
LogP3.26
Rot. Bonds1

About tert-butyl 5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-6-methyl-4H-imidazo[1,5-a]quinoxaline-3-carboxylate

tert-butyl 5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-6-methyl-4H-imidazo[1,5-a]quinoxaline-3-carboxylate (PubChem CID 10812312) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is tert-butyl 5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-6-methyl-4H-imidazo[1,5-a]quinoxaline-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-6-methyl-4H-imidazo[1,5-a]quinoxaline-3-carboxylate
PubChem CID10812312
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Nametert-butyl 5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-6-methyl-4H-imidazo[1,5-a]quinoxaline-3-carboxylate
SMILESCc1cccc2c1N(C(=O)N1C[C@@H](C)N[C@@H](C)C1)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIInChI=1S/C23H31N5O3/c1-14-8-7-9-17-20(14)27(22(30)26-10-15(2)25-16(3)11-26)12-18-19(24-13-28(17)18)21(29)31-23(4,5)6/h7-9,13,15-16,25H,10-12H2,1-6H3/t15-,16+
InChIKeyDOQMHNQYZUWGOY-IYBDPMFKSA-N
XLogP3.26
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-6-methyl-4H-imidazo[1,5-a]quinoxaline-3-carboxylate?
The IUPAC name of tert-butyl 5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-6-methyl-4H-imidazo[1,5-a]quinoxaline-3-carboxylate (CID 10812312) is tert-butyl 5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-6-methyl-4H-imidazo[1,5-a]quinoxaline-3-carboxylate.
What is the SMILES notation for tert-butyl 5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-6-methyl-4H-imidazo[1,5-a]quinoxaline-3-carboxylate?
The canonical SMILES for tert-butyl 5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-6-methyl-4H-imidazo[1,5-a]quinoxaline-3-carboxylate is Cc1cccc2c1N(C(=O)N1C[C@@H](C)N[C@@H](C)C1)Cc1c(C(=O)OC(C)(C)C)ncn1-2.
What is the InChIKey of tert-butyl 5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-6-methyl-4H-imidazo[1,5-a]quinoxaline-3-carboxylate?
The InChIKey is DOQMHNQYZUWGOY-IYBDPMFKSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-14-8-7-9-17-20(14)27(22(30)26-10-15(2)25-16(3)11-26)12-18-19(24-13-28(17)18)21(29)31-23(4,5)6/h7-9,13,15-16,25H,10-12H2,1-6H3/t15-,16+.
What are the key properties of tert-butyl 5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-6-methyl-4H-imidazo[1,5-a]quinoxaline-3-carboxylate?
tert-butyl 5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-6-methyl-4H-imidazo[1,5-a]quinoxaline-3-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-6-methyl-4H-imidazo[1,5-a]quinoxaline-3-carboxylate is sourced from PubChem (CID 10812312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).