tert-butyl 7-[[2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C32H41N3O5 — CID 165117936

About tert-butyl 7-[[2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-[[2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 165117936) has the molecular formula C32H41N3O5 and a molecular weight of 547.70 g/mol. Its IUPAC name is tert-butyl 7-[[2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[[2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 165117936
• Molecular Formula: C32H41N3O5
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.30
• IUPAC Name: tert-butyl 7-[[2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: Cc1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)ccc1C(=O)Nc1ccc2c(c1)CN(C(=O)OC(C)(C)C)CC2
• InChI: InChI=1S/C32H41N3O5/c1-21-18-24(23-12-15-34(16-13-23)29(37)39-31(2,3)4)9-11-27(21)28(36)33-26-10-8-22-14-17-35(20-25(22)19-26)30(38)40-32(5,6)7/h8-12,18-19H,13-17,20H2,1-7H3,(H,33,36)
• InChIKey: MWKZIKPHHVIMPX-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 7-[[2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 165117936) is tert-butyl 7-[[2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[[2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 7-[[2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)ccc1C(=O)Nc1ccc2c(c1)CN(C(=O)OC(C)(C)C)CC2.

What is the InChIKey of tert-butyl 7-[[2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is MWKZIKPHHVIMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O5/c1-21-18-24(23-12-15-34(16-13-23)29(37)39-31(2,3)4)9-11-27(21)28(36)33-26-10-8-22-14-17-35(20-25(22)19-26)30(38)40-32(5,6)7/h8-12,18-19H,13-17,20H2,1-7H3,(H,33,36).

What are the key properties of tert-butyl 7-[[2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 7-[[2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 547.70 g/mol, XLogP of 6.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[[2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 165117936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).