tert-butyl (3R)-3-[2-amino-7-(1-phenylmethoxycarbonylpiperidin-4-yl)oxybenzimidazol-1-yl]azepane-1-carboxylate

C31H41N5O5 — CID 118401990

IUPACtert-butyl (3R)-3-[2-amino-7-(1-phenylmethoxycarbonylpiperidin-4-yl)oxybenzimidazol-1-yl]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H](n2c(N)nc3cccc(OC4CCN(C(=O)OCc5ccccc5)CC4)c32)C1
InChIInChI=1S/C31H41N5O5/c1-31(2,3)41-30(38)35-17-8-7-12-23(20-35)36-27-25(33-28(36)32)13-9-14-26(27)40-24-15-18-34(19-16-24)29(37)39-21-22-10-5-4-6-11-22/h4-6,9-11,13-14,23-24H,7-8,12,15-21H2,1-3H3,(H2,32,33)/t23-/m1/s1
InChIKeyGIHYBZTWEDULGS-HSZRJFAPSA-N
MW563.70 g/mol
LogP5.76
Rot. Bonds5

About tert-butyl (3R)-3-[2-amino-7-(1-phenylmethoxycarbonylpiperidin-4-yl)oxybenzimidazol-1-yl]azepane-1-carboxylate

tert-butyl (3R)-3-[2-amino-7-(1-phenylmethoxycarbonylpiperidin-4-yl)oxybenzimidazol-1-yl]azepane-1-carboxylate (PubChem CID 118401990) has the molecular formula C31H41N5O5 and a molecular weight of 563.70 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-amino-7-(1-phenylmethoxycarbonylpiperidin-4-yl)oxybenzimidazol-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[2-amino-7-(1-phenylmethoxycarbonylpiperidin-4-yl)oxybenzimidazol-1-yl]azepane-1-carboxylate
PubChem CID118401990
Molecular FormulaC31H41N5O5
Molecular Weight563.70 g/mol
Exact Mass563.31
IUPAC Nametert-butyl (3R)-3-[2-amino-7-(1-phenylmethoxycarbonylpiperidin-4-yl)oxybenzimidazol-1-yl]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H](n2c(N)nc3cccc(OC4CCN(C(=O)OCc5ccccc5)CC4)c32)C1
InChIInChI=1S/C31H41N5O5/c1-31(2,3)41-30(38)35-17-8-7-12-23(20-35)36-27-25(33-28(36)32)13-9-14-26(27)40-24-15-18-34(19-16-24)29(37)39-21-22-10-5-4-6-11-22/h4-6,9-11,13-14,23-24H,7-8,12,15-21H2,1-3H3,(H2,32,33)/t23-/m1/s1
InChIKeyGIHYBZTWEDULGS-HSZRJFAPSA-N
XLogP5.76
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2-amino-7-(1-phenylmethoxycarbonylpiperidin-4-yl)oxybenzimidazol-1-yl]azepane-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[2-amino-7-(1-phenylmethoxycarbonylpiperidin-4-yl)oxybenzimidazol-1-yl]azepane-1-carboxylate (CID 118401990) is tert-butyl (3R)-3-[2-amino-7-(1-phenylmethoxycarbonylpiperidin-4-yl)oxybenzimidazol-1-yl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[2-amino-7-(1-phenylmethoxycarbonylpiperidin-4-yl)oxybenzimidazol-1-yl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[2-amino-7-(1-phenylmethoxycarbonylpiperidin-4-yl)oxybenzimidazol-1-yl]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@@H](n2c(N)nc3cccc(OC4CCN(C(=O)OCc5ccccc5)CC4)c32)C1.
What is the InChIKey of tert-butyl (3R)-3-[2-amino-7-(1-phenylmethoxycarbonylpiperidin-4-yl)oxybenzimidazol-1-yl]azepane-1-carboxylate?
The InChIKey is GIHYBZTWEDULGS-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H41N5O5/c1-31(2,3)41-30(38)35-17-8-7-12-23(20-35)36-27-25(33-28(36)32)13-9-14-26(27)40-24-15-18-34(19-16-24)29(37)39-21-22-10-5-4-6-11-22/h4-6,9-11,13-14,23-24H,7-8,12,15-21H2,1-3H3,(H2,32,33)/t23-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[2-amino-7-(1-phenylmethoxycarbonylpiperidin-4-yl)oxybenzimidazol-1-yl]azepane-1-carboxylate?
tert-butyl (3R)-3-[2-amino-7-(1-phenylmethoxycarbonylpiperidin-4-yl)oxybenzimidazol-1-yl]azepane-1-carboxylate has a molecular weight of 563.70 g/mol, XLogP of 5.76, 5 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-amino-7-(1-phenylmethoxycarbonylpiperidin-4-yl)oxybenzimidazol-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 118401990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).