tert-butyl 7-chloro-5-[(3S,5S)-3,5-dimethylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate

C22H28ClN5O3 — CID 10095065

IUPACtert-butyl 7-chloro-5-[(3S,5S)-3,5-dimethylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate
SMILESC[C@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)C[C@H](C)N1
InChIInChI=1S/C22H28ClN5O3/c1-13-9-26(10-14(2)25-13)21(30)27-11-18-19(20(29)31-22(3,4)5)24-12-28(18)16-7-6-15(23)8-17(16)27/h6-8,12-14,25H,9-11H2,1-5H3/t13-,14-/m0/s1
InChIKeyFVAOOUVFQCEVRD-KBPBESRZSA-N
MW445.95 g/mol
LogP3.60
Rot. Bonds1

About tert-butyl 7-chloro-5-[(3S,5S)-3,5-dimethylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate

tert-butyl 7-chloro-5-[(3S,5S)-3,5-dimethylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate (PubChem CID 10095065) has the molecular formula C22H28ClN5O3 and a molecular weight of 445.95 g/mol. Its IUPAC name is tert-butyl 7-chloro-5-[(3S,5S)-3,5-dimethylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-chloro-5-[(3S,5S)-3,5-dimethylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate
PubChem CID10095065
Molecular FormulaC22H28ClN5O3
Molecular Weight445.95 g/mol
Exact Mass445.19
IUPAC Nametert-butyl 7-chloro-5-[(3S,5S)-3,5-dimethylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate
SMILESC[C@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)C[C@H](C)N1
InChIInChI=1S/C22H28ClN5O3/c1-13-9-26(10-14(2)25-13)21(30)27-11-18-19(20(29)31-22(3,4)5)24-12-28(18)16-7-6-15(23)8-17(16)27/h6-8,12-14,25H,9-11H2,1-5H3/t13-,14-/m0/s1
InChIKeyFVAOOUVFQCEVRD-KBPBESRZSA-N
XLogP3.60
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chloro-5-[(3S,5S)-3,5-dimethylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate?
The IUPAC name of tert-butyl 7-chloro-5-[(3S,5S)-3,5-dimethylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate (CID 10095065) is tert-butyl 7-chloro-5-[(3S,5S)-3,5-dimethylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate.
What is the SMILES notation for tert-butyl 7-chloro-5-[(3S,5S)-3,5-dimethylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate?
The canonical SMILES for tert-butyl 7-chloro-5-[(3S,5S)-3,5-dimethylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate is C[C@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)C[C@H](C)N1.
What is the InChIKey of tert-butyl 7-chloro-5-[(3S,5S)-3,5-dimethylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate?
The InChIKey is FVAOOUVFQCEVRD-KBPBESRZSA-N. The full InChI is InChI=1S/C22H28ClN5O3/c1-13-9-26(10-14(2)25-13)21(30)27-11-18-19(20(29)31-22(3,4)5)24-12-28(18)16-7-6-15(23)8-17(16)27/h6-8,12-14,25H,9-11H2,1-5H3/t13-,14-/m0/s1.
What are the key properties of tert-butyl 7-chloro-5-[(3S,5S)-3,5-dimethylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate?
tert-butyl 7-chloro-5-[(3S,5S)-3,5-dimethylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate has a molecular weight of 445.95 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-chloro-5-[(3S,5S)-3,5-dimethylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate is sourced from PubChem (CID 10095065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).