tert-butyl 1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]azetidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C29H33N5O4 — CID 70139586

About tert-butyl 1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]azetidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]azetidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 70139586) has the molecular formula C29H33N5O4 and a molecular weight of 515.61 g/mol. Its IUPAC name is tert-butyl 1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]azetidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]azetidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 70139586
• Molecular Formula: C29H33N5O4
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.25
• IUPAC Name: tert-butyl 1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]azetidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2ccccc2C1C(=O)N1CC[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
• InChI: InChI=1S/C29H33N5O4/c1-29(2,3)38-28(37)34-14-11-19-6-4-5-7-21(19)24(34)27(36)33-15-12-23(33)26(35)32-17-18-8-9-22-20(16-18)10-13-31-25(22)30/h4-10,13,16,23-24H,11-12,14-15,17H2,1-3H3,(H2,30,31)(H,32,35)/t23-,24?/m0/s1
• InChIKey: FZXVQTYZRLZVNX-UXMRNZNESA-N
• XLogP: 3.57
• TPSA: 117.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]azetidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]azetidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 70139586) is tert-butyl 1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]azetidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]azetidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]azetidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2ccccc2C1C(=O)N1CC[C@H]1C(=O)NCc1ccc2c(N)nccc2c1.

What is the InChIKey of tert-butyl 1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]azetidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is FZXVQTYZRLZVNX-UXMRNZNESA-N. The full InChI is InChI=1S/C29H33N5O4/c1-29(2,3)38-28(37)34-14-11-19-6-4-5-7-21(19)24(34)27(36)33-15-12-23(33)26(35)32-17-18-8-9-22-20(16-18)10-13-31-25(22)30/h4-10,13,16,23-24H,11-12,14-15,17H2,1-3H3,(H2,30,31)(H,32,35)/t23-,24?/m0/s1.

What are the key properties of tert-butyl 1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]azetidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]azetidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 515.61 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]azetidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 70139586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).