N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2-methoxyethylamino)-N,1-dimethylbenzimidazole-5-carboxamide

C21H30N4O3 — CID 157017813

IUPACN-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2-methoxyethylamino)-N,1-dimethylbenzimidazole-5-carboxamide
SMILESCOCCNc1nc2cc(C(=O)N(C)C3C[C@H]4CC(O)C[C@H]4C3)ccc2n1C
InChIInChI=1S/C21H30N4O3/c1-24(16-8-14-10-17(26)11-15(14)9-16)20(27)13-4-5-19-18(12-13)23-21(25(19)2)22-6-7-28-3/h4-5,12,14-17,26H,6-11H2,1-3H3,(H,22,23)/t14-,15+,16?,17?
InChIKeyZJSFQDXLZTUBQH-RYTJFDOTSA-N
MW386.50 g/mol
LogP2.25
Rot. Bonds6

About N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2-methoxyethylamino)-N,1-dimethylbenzimidazole-5-carboxamide

N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2-methoxyethylamino)-N,1-dimethylbenzimidazole-5-carboxamide (PubChem CID 157017813) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2-methoxyethylamino)-N,1-dimethylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2-methoxyethylamino)-N,1-dimethylbenzimidazole-5-carboxamide
PubChem CID157017813
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC NameN-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2-methoxyethylamino)-N,1-dimethylbenzimidazole-5-carboxamide
SMILESCOCCNc1nc2cc(C(=O)N(C)C3C[C@H]4CC(O)C[C@H]4C3)ccc2n1C
InChIInChI=1S/C21H30N4O3/c1-24(16-8-14-10-17(26)11-15(14)9-16)20(27)13-4-5-19-18(12-13)23-21(25(19)2)22-6-7-28-3/h4-5,12,14-17,26H,6-11H2,1-3H3,(H,22,23)/t14-,15+,16?,17?
InChIKeyZJSFQDXLZTUBQH-RYTJFDOTSA-N
XLogP2.25
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(1-hydroxycyclopropyl)piperidin-1-yl]-[2-(2-methoxyethylamino)-1-methylbenzimidazol-5-yl]methanone
CID 138382009
[(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-methoxyethylamino)-1-methylbenzimidazol-5-yl]methanone;dihydrochloride
CID 171325473
2-(2-methoxyethylamino)-1-methyl-N-[(3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)methyl]benzimidazole-5-carboxamide
CID 137339932
(4-cyclopropyl-2-methylpiperazin-1-yl)-[2-(2-methoxyethylamino)-1-methylbenzimidazol-5-yl]methanone
CID 157011891
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-N-(thian-4-yl)benzimidazole-5-carboxamide
CID 72930074
N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N-methylbenzamide
CID 134702857
N-(3-hydroxycyclobutyl)-2-methoxy-1-methylbenzimidazole-5-carboxamide
CID 175044434
N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 134706957
N-ethyl-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(2-methoxyethyl)-1-methylbenzimidazole-5-carboxamide
CID 72839994
2-(1,3-benzoxazol-2-ylamino)-N-(2-methoxyethyl)-1-methylbenzimidazole-5-carboxamide
CID 155083774
N-hydroxy-1-methyl-2-(2-phenylethylamino)benzimidazole-5-carboxamide
CID 129309588
(3R)-N-(2-methoxyethyl)-3-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
CID 92752194

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2-methoxyethylamino)-N,1-dimethylbenzimidazole-5-carboxamide?
The IUPAC name of N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2-methoxyethylamino)-N,1-dimethylbenzimidazole-5-carboxamide (CID 157017813) is N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2-methoxyethylamino)-N,1-dimethylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2-methoxyethylamino)-N,1-dimethylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2-methoxyethylamino)-N,1-dimethylbenzimidazole-5-carboxamide is COCCNc1nc2cc(C(=O)N(C)C3C[C@H]4CC(O)C[C@H]4C3)ccc2n1C.
What is the InChIKey of N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2-methoxyethylamino)-N,1-dimethylbenzimidazole-5-carboxamide?
The InChIKey is ZJSFQDXLZTUBQH-RYTJFDOTSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-24(16-8-14-10-17(26)11-15(14)9-16)20(27)13-4-5-19-18(12-13)23-21(25(19)2)22-6-7-28-3/h4-5,12,14-17,26H,6-11H2,1-3H3,(H,22,23)/t14-,15+,16?,17?.
What are the key properties of N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2-methoxyethylamino)-N,1-dimethylbenzimidazole-5-carboxamide?
N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2-methoxyethylamino)-N,1-dimethylbenzimidazole-5-carboxamide has a molecular weight of 386.50 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2-methoxyethylamino)-N,1-dimethylbenzimidazole-5-carboxamide is sourced from PubChem (CID 157017813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).