tert-butyl 5-[[(2S)-2-aminopropyl]-(2-hydroxyethyl)carbamoyl]-7-chloro-4H-imidazo[1,5-a]quinoxaline-3-carboxylate

C21H28ClN5O4 — CID 10599636

IUPACtert-butyl 5-[[(2S)-2-aminopropyl]-(2-hydroxyethyl)carbamoyl]-7-chloro-4H-imidazo[1,5-a]quinoxaline-3-carboxylate
SMILESC[C@H](N)CN(CCO)C(=O)N1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(Cl)cc21
InChIInChI=1S/C21H28ClN5O4/c1-13(23)10-25(7-8-28)20(30)26-11-17-18(19(29)31-21(2,3)4)24-12-27(17)15-6-5-14(22)9-16(15)26/h5-6,9,12-13,28H,7-8,10-11,23H2,1-4H3/t13-/m0/s1
InChIKeyUDKCMLFKAQZQRC-ZDUSSCGKSA-N
MW449.94 g/mol
LogP2.56
Rot. Bonds5

About tert-butyl 5-[[(2S)-2-aminopropyl]-(2-hydroxyethyl)carbamoyl]-7-chloro-4H-imidazo[1,5-a]quinoxaline-3-carboxylate

tert-butyl 5-[[(2S)-2-aminopropyl]-(2-hydroxyethyl)carbamoyl]-7-chloro-4H-imidazo[1,5-a]quinoxaline-3-carboxylate (PubChem CID 10599636) has the molecular formula C21H28ClN5O4 and a molecular weight of 449.94 g/mol. Its IUPAC name is tert-butyl 5-[[(2S)-2-aminopropyl]-(2-hydroxyethyl)carbamoyl]-7-chloro-4H-imidazo[1,5-a]quinoxaline-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[(2S)-2-aminopropyl]-(2-hydroxyethyl)carbamoyl]-7-chloro-4H-imidazo[1,5-a]quinoxaline-3-carboxylate
PubChem CID10599636
Molecular FormulaC21H28ClN5O4
Molecular Weight449.94 g/mol
Exact Mass449.18
IUPAC Nametert-butyl 5-[[(2S)-2-aminopropyl]-(2-hydroxyethyl)carbamoyl]-7-chloro-4H-imidazo[1,5-a]quinoxaline-3-carboxylate
SMILESC[C@H](N)CN(CCO)C(=O)N1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(Cl)cc21
InChIInChI=1S/C21H28ClN5O4/c1-13(23)10-25(7-8-28)20(30)26-11-17-18(19(29)31-21(2,3)4)24-12-27(17)15-6-5-14(22)9-16(15)26/h5-6,9,12-13,28H,7-8,10-11,23H2,1-4H3/t13-/m0/s1
InChIKeyUDKCMLFKAQZQRC-ZDUSSCGKSA-N
XLogP2.56
TPSA113.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(2S)-2-aminopropyl]-(2-hydroxyethyl)carbamoyl]-7-chloro-4H-imidazo[1,5-a]quinoxaline-3-carboxylate?
The IUPAC name of tert-butyl 5-[[(2S)-2-aminopropyl]-(2-hydroxyethyl)carbamoyl]-7-chloro-4H-imidazo[1,5-a]quinoxaline-3-carboxylate (CID 10599636) is tert-butyl 5-[[(2S)-2-aminopropyl]-(2-hydroxyethyl)carbamoyl]-7-chloro-4H-imidazo[1,5-a]quinoxaline-3-carboxylate.
What is the SMILES notation for tert-butyl 5-[[(2S)-2-aminopropyl]-(2-hydroxyethyl)carbamoyl]-7-chloro-4H-imidazo[1,5-a]quinoxaline-3-carboxylate?
The canonical SMILES for tert-butyl 5-[[(2S)-2-aminopropyl]-(2-hydroxyethyl)carbamoyl]-7-chloro-4H-imidazo[1,5-a]quinoxaline-3-carboxylate is C[C@H](N)CN(CCO)C(=O)N1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(Cl)cc21.
What is the InChIKey of tert-butyl 5-[[(2S)-2-aminopropyl]-(2-hydroxyethyl)carbamoyl]-7-chloro-4H-imidazo[1,5-a]quinoxaline-3-carboxylate?
The InChIKey is UDKCMLFKAQZQRC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H28ClN5O4/c1-13(23)10-25(7-8-28)20(30)26-11-17-18(19(29)31-21(2,3)4)24-12-27(17)15-6-5-14(22)9-16(15)26/h5-6,9,12-13,28H,7-8,10-11,23H2,1-4H3/t13-/m0/s1.
What are the key properties of tert-butyl 5-[[(2S)-2-aminopropyl]-(2-hydroxyethyl)carbamoyl]-7-chloro-4H-imidazo[1,5-a]quinoxaline-3-carboxylate?
tert-butyl 5-[[(2S)-2-aminopropyl]-(2-hydroxyethyl)carbamoyl]-7-chloro-4H-imidazo[1,5-a]quinoxaline-3-carboxylate has a molecular weight of 449.94 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(2S)-2-aminopropyl]-(2-hydroxyethyl)carbamoyl]-7-chloro-4H-imidazo[1,5-a]quinoxaline-3-carboxylate is sourced from PubChem (CID 10599636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).