tert-butyl 5-[(E)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]amino]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C29H36N2O3 — CID 130273197

About tert-butyl 5-[(E)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]amino]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 5-[(E)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]amino]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 130273197) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is tert-butyl 5-[(E)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]amino]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[(E)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]amino]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 130273197
• Molecular Formula: C29H36N2O3
• Molecular Weight: 460.62 g/mol
• Exact Mass: 460.27
• IUPAC Name: tert-butyl 5-[(E)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]amino]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: Cc1cccc(CN(C(=O)/C=C/c2cccc3c2CCN(C(=O)OC(C)(C)C)C3)C2CC2)c1C
• InChI: InChI=1S/C29H36N2O3/c1-20-8-6-10-23(21(20)2)19-31(25-13-14-25)27(32)15-12-22-9-7-11-24-18-30(17-16-26(22)24)28(33)34-29(3,4)5/h6-12,15,25H,13-14,16-19H2,1-5H3/b15-12+
• InChIKey: YSCWAOQQQINVEH-NTCAYCPXSA-N
• XLogP: 5.80
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.62
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(E)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]amino]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 5-[(E)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]amino]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 130273197) is tert-butyl 5-[(E)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]amino]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[(E)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]amino]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 5-[(E)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]amino]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1cccc(CN(C(=O)/C=C/c2cccc3c2CCN(C(=O)OC(C)(C)C)C3)C2CC2)c1C.

What is the InChIKey of tert-butyl 5-[(E)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]amino]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is YSCWAOQQQINVEH-NTCAYCPXSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-20-8-6-10-23(21(20)2)19-31(25-13-14-25)27(32)15-12-22-9-7-11-24-18-30(17-16-26(22)24)28(33)34-29(3,4)5/h6-12,15,25H,13-14,16-19H2,1-5H3/b15-12+.

What are the key properties of tert-butyl 5-[(E)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]amino]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 5-[(E)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]amino]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 460.62 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[(E)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]amino]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 130273197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).