tert-butyl 7-[(1S,2S)-1-(1-ethyl-4-methylbenzotriazol-5-yl)-3-methoxy-2-methyl-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C28H36N4O4 — CID 135275633

About tert-butyl 7-[(1S,2S)-1-(1-ethyl-4-methylbenzotriazol-5-yl)-3-methoxy-2-methyl-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-[(1S,2S)-1-(1-ethyl-4-methylbenzotriazol-5-yl)-3-methoxy-2-methyl-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 135275633) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is tert-butyl 7-[(1S,2S)-1-(1-ethyl-4-methylbenzotriazol-5-yl)-3-methoxy-2-methyl-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[(1S,2S)-1-(1-ethyl-4-methylbenzotriazol-5-yl)-3-methoxy-2-methyl-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 135275633
• Molecular Formula: C28H36N4O4
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.27
• IUPAC Name: tert-butyl 7-[(1S,2S)-1-(1-ethyl-4-methylbenzotriazol-5-yl)-3-methoxy-2-methyl-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CCn1nnc2c(C)c([C@H](c3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC4)[C@H](C)C(=O)OC)ccc21
• InChI: InChI=1S/C28H36N4O4/c1-8-32-23-12-11-22(17(2)25(23)29-30-32)24(18(3)26(33)35-7)20-10-9-19-13-14-31(16-21(19)15-20)27(34)36-28(4,5)6/h9-12,15,18,24H,8,13-14,16H2,1-7H3/t18-,24-/m0/s1
• InChIKey: BSXHUDWJEACZOT-UUOWRZLLSA-N
• XLogP: 4.99
• TPSA: 86.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(1S,2S)-1-(1-ethyl-4-methylbenzotriazol-5-yl)-3-methoxy-2-methyl-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 7-[(1S,2S)-1-(1-ethyl-4-methylbenzotriazol-5-yl)-3-methoxy-2-methyl-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 135275633) is tert-butyl 7-[(1S,2S)-1-(1-ethyl-4-methylbenzotriazol-5-yl)-3-methoxy-2-methyl-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[(1S,2S)-1-(1-ethyl-4-methylbenzotriazol-5-yl)-3-methoxy-2-methyl-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 7-[(1S,2S)-1-(1-ethyl-4-methylbenzotriazol-5-yl)-3-methoxy-2-methyl-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCn1nnc2c(C)c([C@H](c3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC4)[C@H](C)C(=O)OC)ccc21.

What is the InChIKey of tert-butyl 7-[(1S,2S)-1-(1-ethyl-4-methylbenzotriazol-5-yl)-3-methoxy-2-methyl-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is BSXHUDWJEACZOT-UUOWRZLLSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-8-32-23-12-11-22(17(2)25(23)29-30-32)24(18(3)26(33)35-7)20-10-9-19-13-14-31(16-21(19)15-20)27(34)36-28(4,5)6/h9-12,15,18,24H,8,13-14,16H2,1-7H3/t18-,24-/m0/s1.

What are the key properties of tert-butyl 7-[(1S,2S)-1-(1-ethyl-4-methylbenzotriazol-5-yl)-3-methoxy-2-methyl-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 7-[(1S,2S)-1-(1-ethyl-4-methylbenzotriazol-5-yl)-3-methoxy-2-methyl-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 492.62 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[(1S,2S)-1-(1-ethyl-4-methylbenzotriazol-5-yl)-3-methoxy-2-methyl-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 135275633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).