tert-butyl 4-[[3-[(7-cyanonaphthalen-2-yl)methyl]-7-methoxycarbonyloxy-2-propan-2-ylbenzimidazol-5-yl]amino]piperidine-1-carboxylate

C34H39N5O5 — CID 70123378

IUPACtert-butyl 4-[[3-[(7-cyanonaphthalen-2-yl)methyl]-7-methoxycarbonyloxy-2-propan-2-ylbenzimidazol-5-yl]amino]piperidine-1-carboxylate
SMILESCOC(=O)Oc1cc(NC2CCN(C(=O)OC(C)(C)C)CC2)cc2c1nc(C(C)C)n2Cc1ccc2ccc(C#N)cc2c1
InChIInChI=1S/C34H39N5O5/c1-21(2)31-37-30-28(39(31)20-23-8-10-24-9-7-22(19-35)15-25(24)16-23)17-27(18-29(30)43-33(41)42-6)36-26-11-13-38(14-12-26)32(40)44-34(3,4)5/h7-10,15-18,21,26,36H,11-14,20H2,1-6H3
InChIKeyCPRDIYGTUDTOLM-UHFFFAOYSA-N
MW597.72 g/mol
LogP7.19
Rot. Bonds6

About tert-butyl 4-[[3-[(7-cyanonaphthalen-2-yl)methyl]-7-methoxycarbonyloxy-2-propan-2-ylbenzimidazol-5-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[3-[(7-cyanonaphthalen-2-yl)methyl]-7-methoxycarbonyloxy-2-propan-2-ylbenzimidazol-5-yl]amino]piperidine-1-carboxylate (PubChem CID 70123378) has the molecular formula C34H39N5O5 and a molecular weight of 597.72 g/mol. Its IUPAC name is tert-butyl 4-[[3-[(7-cyanonaphthalen-2-yl)methyl]-7-methoxycarbonyloxy-2-propan-2-ylbenzimidazol-5-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[(7-cyanonaphthalen-2-yl)methyl]-7-methoxycarbonyloxy-2-propan-2-ylbenzimidazol-5-yl]amino]piperidine-1-carboxylate
PubChem CID70123378
Molecular FormulaC34H39N5O5
Molecular Weight597.72 g/mol
Exact Mass597.30
IUPAC Nametert-butyl 4-[[3-[(7-cyanonaphthalen-2-yl)methyl]-7-methoxycarbonyloxy-2-propan-2-ylbenzimidazol-5-yl]amino]piperidine-1-carboxylate
SMILESCOC(=O)Oc1cc(NC2CCN(C(=O)OC(C)(C)C)CC2)cc2c1nc(C(C)C)n2Cc1ccc2ccc(C#N)cc2c1
InChIInChI=1S/C34H39N5O5/c1-21(2)31-37-30-28(39(31)20-23-8-10-24-9-7-22(19-35)15-25(24)16-23)17-27(18-29(30)43-33(41)42-6)36-26-11-13-38(14-12-26)32(40)44-34(3,4)5/h7-10,15-18,21,26,36H,11-14,20H2,1-6H3
InChIKeyCPRDIYGTUDTOLM-UHFFFAOYSA-N
XLogP7.19
TPSA118.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.72
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[3-[(7-cyanonaphthalen-2-yl)methyl]-7-methoxycarbonyloxy-2-propan-2-ylbenzimidazol-5-yl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-(4-cyano-2-nitrosoanilino)piperidine-1-carboxylate
CID 143720503
tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate
CID 118209077
tert-butyl 4-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
CID 103750129
tert-butyl (3S)-3-[4-[(2S)-3-(7-cyanonaphthalen-2-yl)-1-methoxy-1-oxopropan-2-yl]phenoxy]pyrrolidine-1-carboxylate
CID 11081625
tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(3-methoxybenzoyl)amino]phenoxy]piperidine-1-carboxylate
CID 15392206
tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-phenylcarbamoyl]-3,5-difluorophenoxy]piperidine-1-carboxylate
CID 67595936
(2S)-3-(7-cyanonaphthalen-2-yl)-2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]propanoic acid
CID 22944148
tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
CID 15392236
tert-butyl 4-[2-(2-bromophenoxy)-4-cyanoanilino]piperidine-1-carboxylate
CID 59809564
tert-butyl 4-[3-[(4-cyanonaphthalen-1-yl)methyl]-6-[(4-methoxycarbonylphenyl)methylamino]-2-propan-2-ylbenzimidazol-5-yl]oxypiperidine-1-carboxylate
CID 22100741
tert-butyl 4-(5-cyano-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 18509724
tert-butyl 4-[(2-methyl-3H-benzimidazol-5-yl)amino]piperidine-1-carboxylate
CID 113223911

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[(7-cyanonaphthalen-2-yl)methyl]-7-methoxycarbonyloxy-2-propan-2-ylbenzimidazol-5-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[(7-cyanonaphthalen-2-yl)methyl]-7-methoxycarbonyloxy-2-propan-2-ylbenzimidazol-5-yl]amino]piperidine-1-carboxylate (CID 70123378) is tert-butyl 4-[[3-[(7-cyanonaphthalen-2-yl)methyl]-7-methoxycarbonyloxy-2-propan-2-ylbenzimidazol-5-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[(7-cyanonaphthalen-2-yl)methyl]-7-methoxycarbonyloxy-2-propan-2-ylbenzimidazol-5-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[(7-cyanonaphthalen-2-yl)methyl]-7-methoxycarbonyloxy-2-propan-2-ylbenzimidazol-5-yl]amino]piperidine-1-carboxylate is COC(=O)Oc1cc(NC2CCN(C(=O)OC(C)(C)C)CC2)cc2c1nc(C(C)C)n2Cc1ccc2ccc(C#N)cc2c1.
What is the InChIKey of tert-butyl 4-[[3-[(7-cyanonaphthalen-2-yl)methyl]-7-methoxycarbonyloxy-2-propan-2-ylbenzimidazol-5-yl]amino]piperidine-1-carboxylate?
The InChIKey is CPRDIYGTUDTOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O5/c1-21(2)31-37-30-28(39(31)20-23-8-10-24-9-7-22(19-35)15-25(24)16-23)17-27(18-29(30)43-33(41)42-6)36-26-11-13-38(14-12-26)32(40)44-34(3,4)5/h7-10,15-18,21,26,36H,11-14,20H2,1-6H3.
What are the key properties of tert-butyl 4-[[3-[(7-cyanonaphthalen-2-yl)methyl]-7-methoxycarbonyloxy-2-propan-2-ylbenzimidazol-5-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[3-[(7-cyanonaphthalen-2-yl)methyl]-7-methoxycarbonyloxy-2-propan-2-ylbenzimidazol-5-yl]amino]piperidine-1-carboxylate has a molecular weight of 597.72 g/mol, XLogP of 7.19, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[(7-cyanonaphthalen-2-yl)methyl]-7-methoxycarbonyloxy-2-propan-2-ylbenzimidazol-5-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 70123378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).