methyl 6-[(4-cyanonaphthalen-1-yl)methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-propan-2-yl-1H-benzimidazole-4-carboxylate

C34H39N5O4 — CID 57307911

IUPACmethyl 6-[(4-cyanonaphthalen-1-yl)methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-propan-2-yl-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc(N(Cc2ccc(C#N)c3ccccc23)C2CCN(C(=O)OC(C)(C)C)CC2)cc2[nH]c(C(C)C)nc12
InChIInChI=1S/C34H39N5O4/c1-21(2)31-36-29-18-25(17-28(30(29)37-31)32(40)42-6)39(24-13-15-38(16-14-24)33(41)43-34(3,4)5)20-23-12-11-22(19-35)26-9-7-8-10-27(23)26/h7-12,17-18,21,24H,13-16,20H2,1-6H3,(H,36,37)
InChIKeyZGYBILRXQMLWLS-UHFFFAOYSA-N
MW581.72 g/mol
LogP6.90
Rot. Bonds6

About methyl 6-[(4-cyanonaphthalen-1-yl)methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-propan-2-yl-1H-benzimidazole-4-carboxylate

methyl 6-[(4-cyanonaphthalen-1-yl)methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-propan-2-yl-1H-benzimidazole-4-carboxylate (PubChem CID 57307911) has the molecular formula C34H39N5O4 and a molecular weight of 581.72 g/mol. Its IUPAC name is methyl 6-[(4-cyanonaphthalen-1-yl)methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-propan-2-yl-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(4-cyanonaphthalen-1-yl)methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-propan-2-yl-1H-benzimidazole-4-carboxylate
PubChem CID57307911
Molecular FormulaC34H39N5O4
Molecular Weight581.72 g/mol
Exact Mass581.30
IUPAC Namemethyl 6-[(4-cyanonaphthalen-1-yl)methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-propan-2-yl-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc(N(Cc2ccc(C#N)c3ccccc23)C2CCN(C(=O)OC(C)(C)C)CC2)cc2[nH]c(C(C)C)nc12
InChIInChI=1S/C34H39N5O4/c1-21(2)31-36-29-18-25(17-28(30(29)37-31)32(40)42-6)39(24-13-15-38(16-14-24)33(41)43-34(3,4)5)20-23-12-11-22(19-35)26-9-7-8-10-27(23)26/h7-12,17-18,21,24H,13-16,20H2,1-6H3,(H,36,37)
InChIKeyZGYBILRXQMLWLS-UHFFFAOYSA-N
XLogP6.90
TPSA111.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.72
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-[(4-cyanonaphthalen-1-yl)methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-propan-2-yl-1H-benzimidazole-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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-[(3-cyano-2-pyridinyl)-methylamino]piperidine-1-carboxylate
CID 59362085
tert-butyl 4-[isoquinolin-1-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate
CID 68575022
tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
CID 15392236
tert-butyl 4-[1-(4-cyanonaphthalen-1-yl)-2-(trifluoromethyl)benzimidazol-5-yl]oxypiperidine-1-carboxylate
CID 22100782
tert-butyl 4-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]piperidine-1-carboxylate
CID 137216345
tert-butyl 3-[(6-chloro-5-cyano-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate
CID 87139798
tert-butyl 3-[(2-cyanophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
CID 71632873
tert-butyl 4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate
CID 39966598
tert-butyl 4-[4-cyano-3-[(E)-2-pyrrolidin-1-ylethenyl]phenoxy]piperidine-1-carboxylate
CID 71502739
tert-butyl 4-[[6-[(4-methoxycarbonylphenyl)methylamino]-2,7-dimethyl-3H-benzimidazol-5-yl]oxy]piperidine-1-carboxylate
CID 142635910

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4-cyanonaphthalen-1-yl)methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-propan-2-yl-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 6-[(4-cyanonaphthalen-1-yl)methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-propan-2-yl-1H-benzimidazole-4-carboxylate (CID 57307911) is methyl 6-[(4-cyanonaphthalen-1-yl)methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-propan-2-yl-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 6-[(4-cyanonaphthalen-1-yl)methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-propan-2-yl-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 6-[(4-cyanonaphthalen-1-yl)methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-propan-2-yl-1H-benzimidazole-4-carboxylate is COC(=O)c1cc(N(Cc2ccc(C#N)c3ccccc23)C2CCN(C(=O)OC(C)(C)C)CC2)cc2[nH]c(C(C)C)nc12.
What is the InChIKey of methyl 6-[(4-cyanonaphthalen-1-yl)methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-propan-2-yl-1H-benzimidazole-4-carboxylate?
The InChIKey is ZGYBILRXQMLWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O4/c1-21(2)31-36-29-18-25(17-28(30(29)37-31)32(40)42-6)39(24-13-15-38(16-14-24)33(41)43-34(3,4)5)20-23-12-11-22(19-35)26-9-7-8-10-27(23)26/h7-12,17-18,21,24H,13-16,20H2,1-6H3,(H,36,37).
What are the key properties of methyl 6-[(4-cyanonaphthalen-1-yl)methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-propan-2-yl-1H-benzimidazole-4-carboxylate?
methyl 6-[(4-cyanonaphthalen-1-yl)methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-propan-2-yl-1H-benzimidazole-4-carboxylate has a molecular weight of 581.72 g/mol, XLogP of 6.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-cyanonaphthalen-1-yl)methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-propan-2-yl-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 57307911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).