N-[(3S,5R)-5-[hydroxy(pyridin-2-yl)methyl]piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide

C28H39N5O3 — CID 58355164

IUPACN-[(3S,5R)-5-[hydroxy(pyridin-2-yl)methyl]piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide
SMILESCOCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(O)c3ccccn3)C2)nc2ccccc21
InChIInChI=1S/C28H39N5O3/c1-20(2)19-33(22-16-21(17-29-18-22)26(34)24-11-6-7-13-30-24)28(35)27-31-23-10-4-5-12-25(23)32(27)14-8-9-15-36-3/h4-7,10-13,20-22,26,29,34H,8-9,14-19H2,1-3H3/t21-,22+,26?/m1/s1
InChIKeyNQVRWHFIDBSFEK-SGNGHUOJSA-N
MW493.65 g/mol
LogP3.67
Rot. Bonds11

About N-[(3S,5R)-5-[hydroxy(pyridin-2-yl)methyl]piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide

N-[(3S,5R)-5-[hydroxy(pyridin-2-yl)methyl]piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide (PubChem CID 58355164) has the molecular formula C28H39N5O3 and a molecular weight of 493.65 g/mol. Its IUPAC name is N-[(3S,5R)-5-[hydroxy(pyridin-2-yl)methyl]piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,5R)-5-[hydroxy(pyridin-2-yl)methyl]piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide
PubChem CID58355164
Molecular FormulaC28H39N5O3
Molecular Weight493.65 g/mol
Exact Mass493.31
IUPAC NameN-[(3S,5R)-5-[hydroxy(pyridin-2-yl)methyl]piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide
SMILESCOCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(O)c3ccccn3)C2)nc2ccccc21
InChIInChI=1S/C28H39N5O3/c1-20(2)19-33(22-16-21(17-29-18-22)26(34)24-11-6-7-13-30-24)28(35)27-31-23-10-4-5-12-25(23)32(27)14-8-9-15-36-3/h4-7,10-13,20-22,26,29,34H,8-9,14-19H2,1-3H3/t21-,22+,26?/m1/s1
InChIKeyNQVRWHFIDBSFEK-SGNGHUOJSA-N
XLogP3.67
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S,5R)-5-(2-hydroxypropan-2-yl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide
CID 58355435
N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide
CID 58355526
N-(1-adamantyl)-1-[hydroxy(pyridin-3-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide
CID 69003787
1-[3-[7-[5-(Hydroxymethyl)pyridin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 44547307
(R)-2-(1H-benzo[d]imidazol-2-yl)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenyl)acetamide
CID 46881530
(R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenyl)-1H-benzo[d]imidazole-2-carboxamide
CID 46881750
(R)-(1H-benzo[d]imidazol-2-yl)methyl 4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenylcarbamate
CID 46881752
(R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenyl)-3-(1-methyl-1H-benzo[d]imidazol-2-yl)propanamide
CID 46881753
N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]-1-propan-2-ylimidazo[1,5-a]pyridine-3-carboxamide
CID 145964080
N-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-1-propan-2-ylimidazo[1,5-a]pyridine-3-carboxamide
CID 145977034
1H-benzimidazol-2-yl-[3-[3-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]azetidin-1-yl]methanone
CID 58546756
1H-benzimidazol-2-yl-[3-[3-[3-(hydroxymethyl)phenyl]pyrazin-2-yl]azetidin-1-yl]methanone
CID 58546930

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5R)-5-[hydroxy(pyridin-2-yl)methyl]piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide?
The IUPAC name of N-[(3S,5R)-5-[hydroxy(pyridin-2-yl)methyl]piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide (CID 58355164) is N-[(3S,5R)-5-[hydroxy(pyridin-2-yl)methyl]piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide.
What is the SMILES notation for N-[(3S,5R)-5-[hydroxy(pyridin-2-yl)methyl]piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide?
The canonical SMILES for N-[(3S,5R)-5-[hydroxy(pyridin-2-yl)methyl]piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide is COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(O)c3ccccn3)C2)nc2ccccc21.
What is the InChIKey of N-[(3S,5R)-5-[hydroxy(pyridin-2-yl)methyl]piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide?
The InChIKey is NQVRWHFIDBSFEK-SGNGHUOJSA-N. The full InChI is InChI=1S/C28H39N5O3/c1-20(2)19-33(22-16-21(17-29-18-22)26(34)24-11-6-7-13-30-24)28(35)27-31-23-10-4-5-12-25(23)32(27)14-8-9-15-36-3/h4-7,10-13,20-22,26,29,34H,8-9,14-19H2,1-3H3/t21-,22+,26?/m1/s1.
What are the key properties of N-[(3S,5R)-5-[hydroxy(pyridin-2-yl)methyl]piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide?
N-[(3S,5R)-5-[hydroxy(pyridin-2-yl)methyl]piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide has a molecular weight of 493.65 g/mol, XLogP of 3.67, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5R)-5-[hydroxy(pyridin-2-yl)methyl]piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide is sourced from PubChem (CID 58355164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).