tert-butyl N-[4-[3-[1-(3-methoxypropyl)-7-methylbenzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate

C36H46N4O4 — CID 77191124

IUPACtert-butyl N-[4-[3-[1-(3-methoxypropyl)-7-methylbenzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate
SMILESCOCCCn1c(C2CCCN(C(=O)CC(Cc3ccc4ccccc4c3)NC(=O)OC(C)(C)C)C2)nc2cccc(C)c21
InChIInChI=1S/C36H46N4O4/c1-25-11-8-15-31-33(25)40(19-10-20-43-5)34(38-31)29-14-9-18-39(24-29)32(41)23-30(37-35(42)44-36(2,3)4)22-26-16-17-27-12-6-7-13-28(27)21-26/h6-8,11-13,15-17,21,29-30H,9-10,14,18-20,22-24H2,1-5H3,(H,37,42)
InChIKeyXUHBCSWSRAHTNN-UHFFFAOYSA-N
MW598.79 g/mol
LogP6.77
Rot. Bonds10

About tert-butyl N-[4-[3-[1-(3-methoxypropyl)-7-methylbenzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate

tert-butyl N-[4-[3-[1-(3-methoxypropyl)-7-methylbenzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate (PubChem CID 77191124) has the molecular formula C36H46N4O4 and a molecular weight of 598.79 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[1-(3-methoxypropyl)-7-methylbenzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-[1-(3-methoxypropyl)-7-methylbenzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate
PubChem CID77191124
Molecular FormulaC36H46N4O4
Molecular Weight598.79 g/mol
Exact Mass598.35
IUPAC Nametert-butyl N-[4-[3-[1-(3-methoxypropyl)-7-methylbenzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate
SMILESCOCCCn1c(C2CCCN(C(=O)CC(Cc3ccc4ccccc4c3)NC(=O)OC(C)(C)C)C2)nc2cccc(C)c21
InChIInChI=1S/C36H46N4O4/c1-25-11-8-15-31-33(25)40(19-10-20-43-5)34(38-31)29-14-9-18-39(24-29)32(41)23-30(37-35(42)44-36(2,3)4)22-26-16-17-27-12-6-7-13-28(27)21-26/h6-8,11-13,15-17,21,29-30H,9-10,14,18-20,22-24H2,1-5H3,(H,37,42)
InChIKeyXUHBCSWSRAHTNN-UHFFFAOYSA-N
XLogP6.77
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-[1-(3-methoxypropyl)-7-methylbenzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-[1-(3-methoxypropyl)-7-methylbenzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate (CID 77191124) is tert-butyl N-[4-[3-[1-(3-methoxypropyl)-7-methylbenzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-[1-(3-methoxypropyl)-7-methylbenzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-[1-(3-methoxypropyl)-7-methylbenzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate is COCCCn1c(C2CCCN(C(=O)CC(Cc3ccc4ccccc4c3)NC(=O)OC(C)(C)C)C2)nc2cccc(C)c21.
What is the InChIKey of tert-butyl N-[4-[3-[1-(3-methoxypropyl)-7-methylbenzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate?
The InChIKey is XUHBCSWSRAHTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O4/c1-25-11-8-15-31-33(25)40(19-10-20-43-5)34(38-31)29-14-9-18-39(24-29)32(41)23-30(37-35(42)44-36(2,3)4)22-26-16-17-27-12-6-7-13-28(27)21-26/h6-8,11-13,15-17,21,29-30H,9-10,14,18-20,22-24H2,1-5H3,(H,37,42).
What are the key properties of tert-butyl N-[4-[3-[1-(3-methoxypropyl)-7-methylbenzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate?
tert-butyl N-[4-[3-[1-(3-methoxypropyl)-7-methylbenzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate has a molecular weight of 598.79 g/mol, XLogP of 6.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-[1-(3-methoxypropyl)-7-methylbenzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 77191124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).