tert-butyl (2S)-2-[2-[(2,6-dimethyl-4-pyridinyl)methyl]-7-(4-methyl-1H-pyrrol-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylate

C31H40N4O2 — CID 175518090

About tert-butyl (2S)-2-[2-[(2,6-dimethyl-4-pyridinyl)methyl]-7-(4-methyl-1H-pyrrol-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[2-[(2,6-dimethyl-4-pyridinyl)methyl]-7-(4-methyl-1H-pyrrol-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylate (PubChem CID 175518090) has the molecular formula C31H40N4O2 and a molecular weight of 500.69 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-[(2,6-dimethyl-4-pyridinyl)methyl]-7-(4-methyl-1H-pyrrol-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[2-[(2,6-dimethyl-4-pyridinyl)methyl]-7-(4-methyl-1H-pyrrol-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylate
• PubChem CID: 175518090
• Molecular Formula: C31H40N4O2
• Molecular Weight: 500.69 g/mol
• Exact Mass: 500.32
• IUPAC Name: tert-butyl (2S)-2-[2-[(2,6-dimethyl-4-pyridinyl)methyl]-7-(4-methyl-1H-pyrrol-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylate
• SMILES: Cc1c[nH]c(-c2cc3c(c([C@@H]4CCCN4C(=O)OC(C)(C)C)c2)CCN(Cc2cc(C)nc(C)c2)C3)c1
• InChI: InChI=1S/C31H40N4O2/c1-20-12-28(32-17-20)24-15-25-19-34(18-23-13-21(2)33-22(3)14-23)11-9-26(25)27(16-24)29-8-7-10-35(29)30(36)37-31(4,5)6/h12-17,29,32H,7-11,18-19H2,1-6H3/t29-/m0/s1
• InChIKey: DZCPHVVJNPFUIT-LJAQVGFWSA-N
• XLogP: 6.63
• TPSA: 61.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.69
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-[(2,6-dimethyl-4-pyridinyl)methyl]-7-(4-methyl-1H-pyrrol-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[2-[(2,6-dimethyl-4-pyridinyl)methyl]-7-(4-methyl-1H-pyrrol-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylate (CID 175518090) is tert-butyl (2S)-2-[2-[(2,6-dimethyl-4-pyridinyl)methyl]-7-(4-methyl-1H-pyrrol-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[2-[(2,6-dimethyl-4-pyridinyl)methyl]-7-(4-methyl-1H-pyrrol-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[2-[(2,6-dimethyl-4-pyridinyl)methyl]-7-(4-methyl-1H-pyrrol-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylate is Cc1c[nH]c(-c2cc3c(c([C@@H]4CCCN4C(=O)OC(C)(C)C)c2)CCN(Cc2cc(C)nc(C)c2)C3)c1.

What is the InChIKey of tert-butyl (2S)-2-[2-[(2,6-dimethyl-4-pyridinyl)methyl]-7-(4-methyl-1H-pyrrol-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylate?

The InChIKey is DZCPHVVJNPFUIT-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H40N4O2/c1-20-12-28(32-17-20)24-15-25-19-34(18-23-13-21(2)33-22(3)14-23)11-9-26(25)27(16-24)29-8-7-10-35(29)30(36)37-31(4,5)6/h12-17,29,32H,7-11,18-19H2,1-6H3/t29-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[2-[(2,6-dimethyl-4-pyridinyl)methyl]-7-(4-methyl-1H-pyrrol-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[2-[(2,6-dimethyl-4-pyridinyl)methyl]-7-(4-methyl-1H-pyrrol-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 500.69 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[2-[(2,6-dimethyl-4-pyridinyl)methyl]-7-(4-methyl-1H-pyrrol-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175518090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).