N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]isoquinoline-6-carboxamide

C23H23N5O — CID 155925910

IUPACN-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]isoquinoline-6-carboxamide
SMILESC[C@H]1CCCN1Cc1nc2ccc(NC(=O)c3ccc4cnccc4c3)cc2[nH]1
InChIInChI=1S/C23H23N5O/c1-15-3-2-10-28(15)14-22-26-20-7-6-19(12-21(20)27-22)25-23(29)17-4-5-18-13-24-9-8-16(18)11-17/h4-9,11-13,15H,2-3,10,14H2,1H3,(H,25,29)(H,26,27)/t15-/m0/s1
InChIKeyZRTFTZCKJUNZIU-HNNXBMFYSA-N
MW385.47 g/mol
LogP4.35
Rot. Bonds4

About N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]isoquinoline-6-carboxamide

N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]isoquinoline-6-carboxamide (PubChem CID 155925910) has the molecular formula C23H23N5O and a molecular weight of 385.47 g/mol. Its IUPAC name is N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]isoquinoline-6-carboxamide
PubChem CID155925910
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC NameN-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]isoquinoline-6-carboxamide
SMILESC[C@H]1CCCN1Cc1nc2ccc(NC(=O)c3ccc4cnccc4c3)cc2[nH]1
InChIInChI=1S/C23H23N5O/c1-15-3-2-10-28(15)14-22-26-20-7-6-19(12-21(20)27-22)25-23(29)17-4-5-18-13-24-9-8-16(18)11-17/h4-9,11-13,15H,2-3,10,14H2,1H3,(H,25,29)(H,26,27)/t15-/m0/s1
InChIKeyZRTFTZCKJUNZIU-HNNXBMFYSA-N
XLogP4.35
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]isoquinoline-6-carboxamide?
The IUPAC name of N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]isoquinoline-6-carboxamide (CID 155925910) is N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]isoquinoline-6-carboxamide.
What is the SMILES notation for N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]isoquinoline-6-carboxamide?
The canonical SMILES for N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]isoquinoline-6-carboxamide is C[C@H]1CCCN1Cc1nc2ccc(NC(=O)c3ccc4cnccc4c3)cc2[nH]1.
What is the InChIKey of N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]isoquinoline-6-carboxamide?
The InChIKey is ZRTFTZCKJUNZIU-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H23N5O/c1-15-3-2-10-28(15)14-22-26-20-7-6-19(12-21(20)27-22)25-23(29)17-4-5-18-13-24-9-8-16(18)11-17/h4-9,11-13,15H,2-3,10,14H2,1H3,(H,25,29)(H,26,27)/t15-/m0/s1.
What are the key properties of N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]isoquinoline-6-carboxamide?
N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]isoquinoline-6-carboxamide has a molecular weight of 385.47 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]isoquinoline-6-carboxamide is sourced from PubChem (CID 155925910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).