ethyl 2-benzyl-2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(propan-2-ylamino)imidazo[4,5-b]pyridin-3-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxobutanoate

C29H33ClN4O7 — CID 159220813

About ethyl 2-benzyl-2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(propan-2-ylamino)imidazo[4,5-b]pyridin-3-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxobutanoate

ethyl 2-benzyl-2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(propan-2-ylamino)imidazo[4,5-b]pyridin-3-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxobutanoate (PubChem CID 159220813) has the molecular formula C29H33ClN4O7 and a molecular weight of 585.06 g/mol. Its IUPAC name is ethyl 2-benzyl-2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(propan-2-ylamino)imidazo[4,5-b]pyridin-3-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 2-benzyl-2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(propan-2-ylamino)imidazo[4,5-b]pyridin-3-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxobutanoate
• PubChem CID: 159220813
• Molecular Formula: C29H33ClN4O7
• Molecular Weight: 585.06 g/mol
• Exact Mass: 584.20
• IUPAC Name: ethyl 2-benzyl-2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(propan-2-ylamino)imidazo[4,5-b]pyridin-3-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxobutanoate
• SMILES: C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(C)=O)C(=O)OCC)O[C@@H](n2cnc3c(NC(C)C)cc(Cl)nc32)[C@@H]1O
• InChI: InChI=1S/C29H33ClN4O7/c1-6-28(38)21(15-40-29(18(5)35,27(37)39-7-2)14-19-11-9-8-10-12-19)41-26(24(28)36)34-16-31-23-20(32-17(3)4)13-22(30)33-25(23)34/h1,8-13,16-17,21,24,26,36,38H,7,14-15H2,2-5H3,(H,32,33)/t21-,24+,26-,28-,29?/m1/s1
• InChIKey: QDRMGLVYZBGAQC-LUJVXZKLSA-N
• XLogP: 2.68
• TPSA: 145.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.06
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(propan-2-ylamino)imidazo[4,5-b]pyridin-3-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxobutanoate?

The IUPAC name of ethyl 2-benzyl-2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(propan-2-ylamino)imidazo[4,5-b]pyridin-3-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxobutanoate (CID 159220813) is ethyl 2-benzyl-2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(propan-2-ylamino)imidazo[4,5-b]pyridin-3-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxobutanoate.

What is the SMILES notation for ethyl 2-benzyl-2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(propan-2-ylamino)imidazo[4,5-b]pyridin-3-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxobutanoate?

The canonical SMILES for ethyl 2-benzyl-2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(propan-2-ylamino)imidazo[4,5-b]pyridin-3-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxobutanoate is C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(C)=O)C(=O)OCC)O[C@@H](n2cnc3c(NC(C)C)cc(Cl)nc32)[C@@H]1O.

What is the InChIKey of ethyl 2-benzyl-2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(propan-2-ylamino)imidazo[4,5-b]pyridin-3-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxobutanoate?

The InChIKey is QDRMGLVYZBGAQC-LUJVXZKLSA-N. The full InChI is InChI=1S/C29H33ClN4O7/c1-6-28(38)21(15-40-29(18(5)35,27(37)39-7-2)14-19-11-9-8-10-12-19)41-26(24(28)36)34-16-31-23-20(32-17(3)4)13-22(30)33-25(23)34/h1,8-13,16-17,21,24,26,36,38H,7,14-15H2,2-5H3,(H,32,33)/t21-,24+,26-,28-,29?/m1/s1.

What are the key properties of ethyl 2-benzyl-2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(propan-2-ylamino)imidazo[4,5-b]pyridin-3-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxobutanoate?

ethyl 2-benzyl-2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(propan-2-ylamino)imidazo[4,5-b]pyridin-3-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxobutanoate has a molecular weight of 585.06 g/mol, XLogP of 2.68, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-benzyl-2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(propan-2-ylamino)imidazo[4,5-b]pyridin-3-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxobutanoate is sourced from PubChem (CID 159220813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).