tert-butyl 7-methyl-5-[(3R)-3-methylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate

C22H29N5O3 — CID 10740368

IUPACtert-butyl 7-methyl-5-[(3R)-3-methylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate
SMILESCc1ccc2c(c1)N(C(=O)N1CCN[C@H](C)C1)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIInChI=1S/C22H29N5O3/c1-14-6-7-16-17(10-14)26(21(29)25-9-8-23-15(2)11-25)12-18-19(24-13-27(16)18)20(28)30-22(3,4)5/h6-7,10,13,15,23H,8-9,11-12H2,1-5H3/t15-/m1/s1
InChIKeyPAVPTJRJTGQHGV-OAHLLOKOSA-N
MW411.51 g/mol
LogP2.87
Rot. Bonds1

About tert-butyl 7-methyl-5-[(3R)-3-methylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate

tert-butyl 7-methyl-5-[(3R)-3-methylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate (PubChem CID 10740368) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is tert-butyl 7-methyl-5-[(3R)-3-methylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-methyl-5-[(3R)-3-methylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate
PubChem CID10740368
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Nametert-butyl 7-methyl-5-[(3R)-3-methylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate
SMILESCc1ccc2c(c1)N(C(=O)N1CCN[C@H](C)C1)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIInChI=1S/C22H29N5O3/c1-14-6-7-16-17(10-14)26(21(29)25-9-8-23-15(2)11-25)12-18-19(24-13-27(16)18)20(28)30-22(3,4)5/h6-7,10,13,15,23H,8-9,11-12H2,1-5H3/t15-/m1/s1
InChIKeyPAVPTJRJTGQHGV-OAHLLOKOSA-N
XLogP2.87
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-methyl-5-[(3R)-3-methylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate?
The IUPAC name of tert-butyl 7-methyl-5-[(3R)-3-methylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate (CID 10740368) is tert-butyl 7-methyl-5-[(3R)-3-methylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate.
What is the SMILES notation for tert-butyl 7-methyl-5-[(3R)-3-methylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate?
The canonical SMILES for tert-butyl 7-methyl-5-[(3R)-3-methylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate is Cc1ccc2c(c1)N(C(=O)N1CCN[C@H](C)C1)Cc1c(C(=O)OC(C)(C)C)ncn1-2.
What is the InChIKey of tert-butyl 7-methyl-5-[(3R)-3-methylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate?
The InChIKey is PAVPTJRJTGQHGV-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-14-6-7-16-17(10-14)26(21(29)25-9-8-23-15(2)11-25)12-18-19(24-13-27(16)18)20(28)30-22(3,4)5/h6-7,10,13,15,23H,8-9,11-12H2,1-5H3/t15-/m1/s1.
What are the key properties of tert-butyl 7-methyl-5-[(3R)-3-methylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate?
tert-butyl 7-methyl-5-[(3R)-3-methylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate has a molecular weight of 411.51 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-methyl-5-[(3R)-3-methylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate is sourced from PubChem (CID 10740368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).