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

C23H30ClN5O3 — CID 10027266

IUPACtert-butyl 7-chloro-5-[(3S,5R)-3,4,5-trimethylpiperazine-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)N1C
InChIInChI=1S/C23H30ClN5O3/c1-14-10-27(11-15(2)26(14)6)22(31)28-12-19-20(21(30)32-23(3,4)5)25-13-29(19)17-8-7-16(24)9-18(17)28/h7-9,13-15H,10-12H2,1-6H3/t14-,15+
InChIKeyPNYNRRCVMSXAMW-GASCZTMLSA-N
MW459.98 g/mol
LogP3.95
Rot. Bonds1

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

tert-butyl 7-chloro-5-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate (PubChem CID 10027266) has the molecular formula C23H30ClN5O3 and a molecular weight of 459.98 g/mol. Its IUPAC name is tert-butyl 7-chloro-5-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-chloro-5-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate
PubChem CID10027266
Molecular FormulaC23H30ClN5O3
Molecular Weight459.98 g/mol
Exact Mass459.20
IUPAC Nametert-butyl 7-chloro-5-[(3S,5R)-3,4,5-trimethylpiperazine-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)N1C
InChIInChI=1S/C23H30ClN5O3/c1-14-10-27(11-15(2)26(14)6)22(31)28-12-19-20(21(30)32-23(3,4)5)25-13-29(19)17-8-7-16(24)9-18(17)28/h7-9,13-15H,10-12H2,1-6H3/t14-,15+
InChIKeyPNYNRRCVMSXAMW-GASCZTMLSA-N
XLogP3.95
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.98
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chloro-5-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate?
The IUPAC name of tert-butyl 7-chloro-5-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate (CID 10027266) is tert-butyl 7-chloro-5-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate.
What is the SMILES notation for tert-butyl 7-chloro-5-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate?
The canonical SMILES for tert-butyl 7-chloro-5-[(3S,5R)-3,4,5-trimethylpiperazine-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)N1C.
What is the InChIKey of tert-butyl 7-chloro-5-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate?
The InChIKey is PNYNRRCVMSXAMW-GASCZTMLSA-N. The full InChI is InChI=1S/C23H30ClN5O3/c1-14-10-27(11-15(2)26(14)6)22(31)28-12-19-20(21(30)32-23(3,4)5)25-13-29(19)17-8-7-16(24)9-18(17)28/h7-9,13-15H,10-12H2,1-6H3/t14-,15+.
What are the key properties of tert-butyl 7-chloro-5-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate?
tert-butyl 7-chloro-5-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate has a molecular weight of 459.98 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-chloro-5-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate is sourced from PubChem (CID 10027266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).