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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl (3R)-3-[2-[(2-methylpyridine-4-carbonyl)amino]-7,8-dihydro-[1,4]dioxino[2,3-g]benzimidazol-1-yl]azepane-1-carboxylate
SMILESCc1cc(C(=O)Nc2nc3ccc4c(c3n2[C@@H]2CCCCN(C(=O)OC(C)(C)C)C2)OCCO4)ccn1
InChIInChI=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
InChIKeyCEWABUHYYUWZQY-LJQANCHMSA-N
MW507.59 g/mol
LogP4.73
Rot. Bonds3

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 NameTert-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 CID118400791
Molecular FormulaC27H33N5O5
Molecular Weight507.59 g/mol
Exact Mass507.25
IUPAC Nametert-butyl (3R)-3-[2-[(2-methylpyridine-4-carbonyl)amino]-7,8-dihydro-[1,4]dioxino[2,3-g]benzimidazol-1-yl]azepane-1-carboxylate
SMILESCc1cc(C(=O)Nc2nc3ccc4c(c3n2[C@@H]2CCCCN(C(=O)OC(C)(C)C)C2)OCCO4)ccn1
InChIInChI=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
InChIKeyCEWABUHYYUWZQY-LJQANCHMSA-N
XLogP4.73
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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).

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