tert-butyl (3R)-3-[2-[(2-methylpyridine-4-carbonyl)amino]-7,8-dihydro-[1,4]dioxino[2,3-g]benzimidazol-1-yl]azepane-1-carboxylate

C27H33N5O5 — CID 118400791

About tert-butyl (3R)-3-[2-[(2-methylpyridine-4-carbonyl)amino]-7,8-dihydro-[1,4]dioxino[2,3-g]benzimidazol-1-yl]azepane-1-carboxylate

tert-butyl (3R)-3-[2-[(2-methylpyridine-4-carbonyl)amino]-7,8-dihydro-[1,4]dioxino[2,3-g]benzimidazol-1-yl]azepane-1-carboxylate (PubChem CID 118400791) has the molecular formula C27H33N5O5 and a molecular weight of 507.59 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-[(2-methylpyridine-4-carbonyl)amino]-7,8-dihydro-[1,4]dioxino[2,3-g]benzimidazol-1-yl]azepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[2-[(2-methylpyridine-4-carbonyl)amino]-7,8-dihydro-[1,4]dioxino[2,3-g]benzimidazol-1-yl]azepane-1-carboxylate
• PubChem CID: 118400791
• Molecular Formula: C27H33N5O5
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.25
• IUPAC Name: tert-butyl (3R)-3-[2-[(2-methylpyridine-4-carbonyl)amino]-7,8-dihydro-[1,4]dioxino[2,3-g]benzimidazol-1-yl]azepane-1-carboxylate
• SMILES: Cc1cc(C(=O)Nc2nc3ccc4c(c3n2[C@@H]2CCCCN(C(=O)OC(C)(C)C)C2)OCCO4)ccn1
• InChI: InChI=1S/C27H33N5O5/c1-17-15-18(10-11-28-17)24(33)30-25-29-20-8-9-21-23(36-14-13-35-21)22(20)32(25)19-7-5-6-12-31(16-19)26(34)37-27(2,3)4/h8-11,15,19H,5-7,12-14,16H2,1-4H3,(H,29,30,33)/t19-/m1/s1
• InChIKey: CEWABUHYYUWZQY-LJQANCHMSA-N
• XLogP: 4.73
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2-[(2-methylpyridine-4-carbonyl)amino]-7,8-dihydro-[1,4]dioxino[2,3-g]benzimidazol-1-yl]azepane-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[2-[(2-methylpyridine-4-carbonyl)amino]-7,8-dihydro-[1,4]dioxino[2,3-g]benzimidazol-1-yl]azepane-1-carboxylate (CID 118400791) is tert-butyl (3R)-3-[2-[(2-methylpyridine-4-carbonyl)amino]-7,8-dihydro-[1,4]dioxino[2,3-g]benzimidazol-1-yl]azepane-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[2-[(2-methylpyridine-4-carbonyl)amino]-7,8-dihydro-[1,4]dioxino[2,3-g]benzimidazol-1-yl]azepane-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[2-[(2-methylpyridine-4-carbonyl)amino]-7,8-dihydro-[1,4]dioxino[2,3-g]benzimidazol-1-yl]azepane-1-carboxylate is Cc1cc(C(=O)Nc2nc3ccc4c(c3n2[C@@H]2CCCCN(C(=O)OC(C)(C)C)C2)OCCO4)ccn1.

What is the InChIKey of tert-butyl (3R)-3-[2-[(2-methylpyridine-4-carbonyl)amino]-7,8-dihydro-[1,4]dioxino[2,3-g]benzimidazol-1-yl]azepane-1-carboxylate?

The InChIKey is CEWABUHYYUWZQY-LJQANCHMSA-N. The full InChI is InChI=1S/C27H33N5O5/c1-17-15-18(10-11-28-17)24(33)30-25-29-20-8-9-21-23(36-14-13-35-21)22(20)32(25)19-7-5-6-12-31(16-19)26(34)37-27(2,3)4/h8-11,15,19H,5-7,12-14,16H2,1-4H3,(H,29,30,33)/t19-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[2-[(2-methylpyridine-4-carbonyl)amino]-7,8-dihydro-[1,4]dioxino[2,3-g]benzimidazol-1-yl]azepane-1-carboxylate?

tert-butyl (3R)-3-[2-[(2-methylpyridine-4-carbonyl)amino]-7,8-dihydro-[1,4]dioxino[2,3-g]benzimidazol-1-yl]azepane-1-carboxylate has a molecular weight of 507.59 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[2-[(2-methylpyridine-4-carbonyl)amino]-7,8-dihydro-[1,4]dioxino[2,3-g]benzimidazol-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 118400791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).