tert-butyl N-[1-[2-(4-iodo-2-methoxy-3-pyridinyl)-7-methyl-3H-benzimidazol-5-yl]piperidin-4-yl]carbamate

C24H30IN5O3 — CID 58624170

IUPACtert-butyl N-[1-[2-(4-iodo-2-methoxy-3-pyridinyl)-7-methyl-3H-benzimidazol-5-yl]piperidin-4-yl]carbamate
SMILESCOc1nccc(I)c1-c1nc2c(C)cc(N3CCC(NC(=O)OC(C)(C)C)CC3)cc2[nH]1
InChIInChI=1S/C24H30IN5O3/c1-14-12-16(30-10-7-15(8-11-30)27-23(31)33-24(2,3)4)13-18-20(14)29-21(28-18)19-17(25)6-9-26-22(19)32-5/h6,9,12-13,15H,7-8,10-11H2,1-5H3,(H,27,31)(H,28,29)
InChIKeyOPHLZZFLFPQWIH-UHFFFAOYSA-N
MW563.44 g/mol
LogP5.04
Rot. Bonds4

About tert-butyl N-[1-[2-(4-iodo-2-methoxy-3-pyridinyl)-7-methyl-3H-benzimidazol-5-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-(4-iodo-2-methoxy-3-pyridinyl)-7-methyl-3H-benzimidazol-5-yl]piperidin-4-yl]carbamate (PubChem CID 58624170) has the molecular formula C24H30IN5O3 and a molecular weight of 563.44 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(4-iodo-2-methoxy-3-pyridinyl)-7-methyl-3H-benzimidazol-5-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(4-iodo-2-methoxy-3-pyridinyl)-7-methyl-3H-benzimidazol-5-yl]piperidin-4-yl]carbamate
PubChem CID58624170
Molecular FormulaC24H30IN5O3
Molecular Weight563.44 g/mol
Exact Mass563.14
IUPAC Nametert-butyl N-[1-[2-(4-iodo-2-methoxy-3-pyridinyl)-7-methyl-3H-benzimidazol-5-yl]piperidin-4-yl]carbamate
SMILESCOc1nccc(I)c1-c1nc2c(C)cc(N3CCC(NC(=O)OC(C)(C)C)CC3)cc2[nH]1
InChIInChI=1S/C24H30IN5O3/c1-14-12-16(30-10-7-15(8-11-30)27-23(31)33-24(2,3)4)13-18-20(14)29-21(28-18)19-17(25)6-9-26-22(19)32-5/h6,9,12-13,15H,7-8,10-11H2,1-5H3,(H,27,31)(H,28,29)
InChIKeyOPHLZZFLFPQWIH-UHFFFAOYSA-N
XLogP5.04
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.44
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate
CID 86656708
tert-butyl N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]carbamate
CID 71301860
tert-butyl N-[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]carbamate
CID 67342449
tert-butyl N-[1-[2-chloro-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate
CID 146450428
tert-butyl N-[(3R)-1-(3-methoxypyrazin-2-yl)pyrrolidin-3-yl]carbamate
CID 125461656
tert-butyl N-[(3R)-1-(2-methyl-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 165092295
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid
CID 91811778
tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853
tert-butyl N-cyclohexylcarbamate;2-morpholin-4-yl-1H-pyrimidin-6-one
CID 145268915
tert-butyl N-[1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 18667607
tert-butyl N-[1-(6-aminoisoquinolin-1-yl)piperidin-4-yl]carbamate
CID 138048047
tert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate
CID 142621531

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(4-iodo-2-methoxy-3-pyridinyl)-7-methyl-3H-benzimidazol-5-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(4-iodo-2-methoxy-3-pyridinyl)-7-methyl-3H-benzimidazol-5-yl]piperidin-4-yl]carbamate (CID 58624170) is tert-butyl N-[1-[2-(4-iodo-2-methoxy-3-pyridinyl)-7-methyl-3H-benzimidazol-5-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(4-iodo-2-methoxy-3-pyridinyl)-7-methyl-3H-benzimidazol-5-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(4-iodo-2-methoxy-3-pyridinyl)-7-methyl-3H-benzimidazol-5-yl]piperidin-4-yl]carbamate is COc1nccc(I)c1-c1nc2c(C)cc(N3CCC(NC(=O)OC(C)(C)C)CC3)cc2[nH]1.
What is the InChIKey of tert-butyl N-[1-[2-(4-iodo-2-methoxy-3-pyridinyl)-7-methyl-3H-benzimidazol-5-yl]piperidin-4-yl]carbamate?
The InChIKey is OPHLZZFLFPQWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30IN5O3/c1-14-12-16(30-10-7-15(8-11-30)27-23(31)33-24(2,3)4)13-18-20(14)29-21(28-18)19-17(25)6-9-26-22(19)32-5/h6,9,12-13,15H,7-8,10-11H2,1-5H3,(H,27,31)(H,28,29).
What are the key properties of tert-butyl N-[1-[2-(4-iodo-2-methoxy-3-pyridinyl)-7-methyl-3H-benzimidazol-5-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-(4-iodo-2-methoxy-3-pyridinyl)-7-methyl-3H-benzimidazol-5-yl]piperidin-4-yl]carbamate has a molecular weight of 563.44 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(4-iodo-2-methoxy-3-pyridinyl)-7-methyl-3H-benzimidazol-5-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 58624170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).