tert-butyl 4-[3-[(4-cyanonaphthalen-1-yl)methyl]-6-[(4-methoxycarbonylphenyl)methylamino]-2-propan-2-ylbenzimidazol-5-yl]oxypiperidine-1-carboxylate

C41H45N5O5 — CID 22100741

IUPACtert-butyl 4-[3-[(4-cyanonaphthalen-1-yl)methyl]-6-[(4-methoxycarbonylphenyl)methylamino]-2-propan-2-ylbenzimidazol-5-yl]oxypiperidine-1-carboxylate
SMILESCOC(=O)c1ccc(CNc2cc3nc(C(C)C)n(Cc4ccc(C#N)c5ccccc45)c3cc2OC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C41H45N5O5/c1-26(2)38-44-34-21-35(43-24-27-11-13-28(14-12-27)39(47)49-6)37(50-31-17-19-45(20-18-31)40(48)51-41(3,4)5)22-36(34)46(38)25-30-16-15-29(23-42)32-9-7-8-10-33(30)32/h7-16,21-22,26,31,43H,17-20,24-25H2,1-6H3
InChIKeyIMZNIIRMGVYETC-UHFFFAOYSA-N
MW687.84 g/mol
LogP8.41
Rot. Bonds9

About tert-butyl 4-[3-[(4-cyanonaphthalen-1-yl)methyl]-6-[(4-methoxycarbonylphenyl)methylamino]-2-propan-2-ylbenzimidazol-5-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[3-[(4-cyanonaphthalen-1-yl)methyl]-6-[(4-methoxycarbonylphenyl)methylamino]-2-propan-2-ylbenzimidazol-5-yl]oxypiperidine-1-carboxylate (PubChem CID 22100741) has the molecular formula C41H45N5O5 and a molecular weight of 687.84 g/mol. Its IUPAC name is tert-butyl 4-[3-[(4-cyanonaphthalen-1-yl)methyl]-6-[(4-methoxycarbonylphenyl)methylamino]-2-propan-2-ylbenzimidazol-5-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(4-cyanonaphthalen-1-yl)methyl]-6-[(4-methoxycarbonylphenyl)methylamino]-2-propan-2-ylbenzimidazol-5-yl]oxypiperidine-1-carboxylate
PubChem CID22100741
Molecular FormulaC41H45N5O5
Molecular Weight687.84 g/mol
Exact Mass687.34
IUPAC Nametert-butyl 4-[3-[(4-cyanonaphthalen-1-yl)methyl]-6-[(4-methoxycarbonylphenyl)methylamino]-2-propan-2-ylbenzimidazol-5-yl]oxypiperidine-1-carboxylate
SMILESCOC(=O)c1ccc(CNc2cc3nc(C(C)C)n(Cc4ccc(C#N)c5ccccc45)c3cc2OC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C41H45N5O5/c1-26(2)38-44-34-21-35(43-24-27-11-13-28(14-12-27)39(47)49-6)37(50-31-17-19-45(20-18-31)40(48)51-41(3,4)5)22-36(34)46(38)25-30-16-15-29(23-42)32-9-7-8-10-33(30)32/h7-16,21-22,26,31,43H,17-20,24-25H2,1-6H3
InChIKeyIMZNIIRMGVYETC-UHFFFAOYSA-N
XLogP8.41
TPSA118.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.84
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(4-cyanonaphthalen-1-yl)methyl]-6-[(4-methoxycarbonylphenyl)methylamino]-2-propan-2-ylbenzimidazol-5-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(4-cyanonaphthalen-1-yl)methyl]-6-[(4-methoxycarbonylphenyl)methylamino]-2-propan-2-ylbenzimidazol-5-yl]oxypiperidine-1-carboxylate (CID 22100741) is tert-butyl 4-[3-[(4-cyanonaphthalen-1-yl)methyl]-6-[(4-methoxycarbonylphenyl)methylamino]-2-propan-2-ylbenzimidazol-5-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(4-cyanonaphthalen-1-yl)methyl]-6-[(4-methoxycarbonylphenyl)methylamino]-2-propan-2-ylbenzimidazol-5-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(4-cyanonaphthalen-1-yl)methyl]-6-[(4-methoxycarbonylphenyl)methylamino]-2-propan-2-ylbenzimidazol-5-yl]oxypiperidine-1-carboxylate is COC(=O)c1ccc(CNc2cc3nc(C(C)C)n(Cc4ccc(C#N)c5ccccc45)c3cc2OC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[3-[(4-cyanonaphthalen-1-yl)methyl]-6-[(4-methoxycarbonylphenyl)methylamino]-2-propan-2-ylbenzimidazol-5-yl]oxypiperidine-1-carboxylate?
The InChIKey is IMZNIIRMGVYETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N5O5/c1-26(2)38-44-34-21-35(43-24-27-11-13-28(14-12-27)39(47)49-6)37(50-31-17-19-45(20-18-31)40(48)51-41(3,4)5)22-36(34)46(38)25-30-16-15-29(23-42)32-9-7-8-10-33(30)32/h7-16,21-22,26,31,43H,17-20,24-25H2,1-6H3.
What are the key properties of tert-butyl 4-[3-[(4-cyanonaphthalen-1-yl)methyl]-6-[(4-methoxycarbonylphenyl)methylamino]-2-propan-2-ylbenzimidazol-5-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[3-[(4-cyanonaphthalen-1-yl)methyl]-6-[(4-methoxycarbonylphenyl)methylamino]-2-propan-2-ylbenzimidazol-5-yl]oxypiperidine-1-carboxylate has a molecular weight of 687.84 g/mol, XLogP of 8.41, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(4-cyanonaphthalen-1-yl)methyl]-6-[(4-methoxycarbonylphenyl)methylamino]-2-propan-2-ylbenzimidazol-5-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 22100741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).