6-chloro-N-[[(1S,8S)-8-methyl-1,2,3,5,6,7-hexahydropyrrolizin-1-yl]methyl]-1H-benzimidazole-4-carboxamide

C17H21ClN4O — CID 44592414

IUPAC6-chloro-N-[[(1S,8S)-8-methyl-1,2,3,5,6,7-hexahydropyrrolizin-1-yl]methyl]-1H-benzimidazole-4-carboxamide
SMILESC[C@@]12CCCN1CC[C@H]2CNC(=O)c1cc(Cl)cc2[nH]cnc12
InChIInChI=1S/C17H21ClN4O/c1-17-4-2-5-22(17)6-3-11(17)9-19-16(23)13-7-12(18)8-14-15(13)21-10-20-14/h7-8,10-11H,2-6,9H2,1H3,(H,19,23)(H,20,21)/t11-,17-/m0/s1
InChIKeyUVEYNCQCHBIENE-GTNSWQLSSA-N
MW332.84 g/mol
LogP2.82
Rot. Bonds3

About 6-chloro-N-[[(1S,8S)-8-methyl-1,2,3,5,6,7-hexahydropyrrolizin-1-yl]methyl]-1H-benzimidazole-4-carboxamide

6-chloro-N-[[(1S,8S)-8-methyl-1,2,3,5,6,7-hexahydropyrrolizin-1-yl]methyl]-1H-benzimidazole-4-carboxamide (PubChem CID 44592414) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is 6-chloro-N-[[(1S,8S)-8-methyl-1,2,3,5,6,7-hexahydropyrrolizin-1-yl]methyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[[(1S,8S)-8-methyl-1,2,3,5,6,7-hexahydropyrrolizin-1-yl]methyl]-1H-benzimidazole-4-carboxamide
PubChem CID44592414
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC Name6-chloro-N-[[(1S,8S)-8-methyl-1,2,3,5,6,7-hexahydropyrrolizin-1-yl]methyl]-1H-benzimidazole-4-carboxamide
SMILESC[C@@]12CCCN1CC[C@H]2CNC(=O)c1cc(Cl)cc2[nH]cnc12
InChIInChI=1S/C17H21ClN4O/c1-17-4-2-5-22(17)6-3-11(17)9-19-16(23)13-7-12(18)8-14-15(13)21-10-20-14/h7-8,10-11H,2-6,9H2,1H3,(H,19,23)(H,20,21)/t11-,17-/m0/s1
InChIKeyUVEYNCQCHBIENE-GTNSWQLSSA-N
XLogP2.82
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[(1S,8S)-8-methyl-1,2,3,5,6,7-hexahydropyrrolizin-1-yl]methyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 6-chloro-N-[[(1S,8S)-8-methyl-1,2,3,5,6,7-hexahydropyrrolizin-1-yl]methyl]-1H-benzimidazole-4-carboxamide (CID 44592414) is 6-chloro-N-[[(1S,8S)-8-methyl-1,2,3,5,6,7-hexahydropyrrolizin-1-yl]methyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 6-chloro-N-[[(1S,8S)-8-methyl-1,2,3,5,6,7-hexahydropyrrolizin-1-yl]methyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 6-chloro-N-[[(1S,8S)-8-methyl-1,2,3,5,6,7-hexahydropyrrolizin-1-yl]methyl]-1H-benzimidazole-4-carboxamide is C[C@@]12CCCN1CC[C@H]2CNC(=O)c1cc(Cl)cc2[nH]cnc12.
What is the InChIKey of 6-chloro-N-[[(1S,8S)-8-methyl-1,2,3,5,6,7-hexahydropyrrolizin-1-yl]methyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is UVEYNCQCHBIENE-GTNSWQLSSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-17-4-2-5-22(17)6-3-11(17)9-19-16(23)13-7-12(18)8-14-15(13)21-10-20-14/h7-8,10-11H,2-6,9H2,1H3,(H,19,23)(H,20,21)/t11-,17-/m0/s1.
What are the key properties of 6-chloro-N-[[(1S,8S)-8-methyl-1,2,3,5,6,7-hexahydropyrrolizin-1-yl]methyl]-1H-benzimidazole-4-carboxamide?
6-chloro-N-[[(1S,8S)-8-methyl-1,2,3,5,6,7-hexahydropyrrolizin-1-yl]methyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 332.84 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[[(1S,8S)-8-methyl-1,2,3,5,6,7-hexahydropyrrolizin-1-yl]methyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 44592414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).