3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(2-pyrrolidin-2-ylethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]benzamide

C29H32Cl2N6O — CID 69309997

IUPAC3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(2-pyrrolidin-2-ylethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]benzamide
SMILESC[C@H](NC(=O)c1ccc(-n2c(CCC3CCCN3)nc3c2CCCC3)c(Cl)c1)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C29H32Cl2N6O/c1-17(28-35-22-11-9-19(30)16-24(22)36-28)33-29(38)18-8-12-25(21(31)15-18)37-26-7-3-2-6-23(26)34-27(37)13-10-20-5-4-14-32-20/h8-9,11-12,15-17,20,32H,2-7,10,13-14H2,1H3,(H,33,38)(H,35,36)/t17-,20?/m0/s1
InChIKeyZJOPRWLKDRFOSD-DIMJTDRSSA-N
MW551.52 g/mol
LogP6.11
Rot. Bonds7

About 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(2-pyrrolidin-2-ylethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]benzamide

3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(2-pyrrolidin-2-ylethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]benzamide (PubChem CID 69309997) has the molecular formula C29H32Cl2N6O and a molecular weight of 551.52 g/mol. Its IUPAC name is 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(2-pyrrolidin-2-ylethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(2-pyrrolidin-2-ylethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]benzamide
PubChem CID69309997
Molecular FormulaC29H32Cl2N6O
Molecular Weight551.52 g/mol
Exact Mass550.20
IUPAC Name3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(2-pyrrolidin-2-ylethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]benzamide
SMILESC[C@H](NC(=O)c1ccc(-n2c(CCC3CCCN3)nc3c2CCCC3)c(Cl)c1)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C29H32Cl2N6O/c1-17(28-35-22-11-9-19(30)16-24(22)36-28)33-29(38)18-8-12-25(21(31)15-18)37-26-7-3-2-6-23(26)34-27(37)13-10-20-5-4-14-32-20/h8-9,11-12,15-17,20,32H,2-7,10,13-14H2,1H3,(H,33,38)(H,35,36)/t17-,20?/m0/s1
InChIKeyZJOPRWLKDRFOSD-DIMJTDRSSA-N
XLogP6.11
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.52
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(2-pyrrolidin-2-ylethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(2-pyrrolidin-2-ylethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]benzamide?
The IUPAC name of 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(2-pyrrolidin-2-ylethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]benzamide (CID 69309997) is 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(2-pyrrolidin-2-ylethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(2-pyrrolidin-2-ylethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]benzamide?
The canonical SMILES for 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(2-pyrrolidin-2-ylethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]benzamide is C[C@H](NC(=O)c1ccc(-n2c(CCC3CCCN3)nc3c2CCCC3)c(Cl)c1)c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(2-pyrrolidin-2-ylethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]benzamide?
The InChIKey is ZJOPRWLKDRFOSD-DIMJTDRSSA-N. The full InChI is InChI=1S/C29H32Cl2N6O/c1-17(28-35-22-11-9-19(30)16-24(22)36-28)33-29(38)18-8-12-25(21(31)15-18)37-26-7-3-2-6-23(26)34-27(37)13-10-20-5-4-14-32-20/h8-9,11-12,15-17,20,32H,2-7,10,13-14H2,1H3,(H,33,38)(H,35,36)/t17-,20?/m0/s1.
What are the key properties of 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(2-pyrrolidin-2-ylethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]benzamide?
3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(2-pyrrolidin-2-ylethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]benzamide has a molecular weight of 551.52 g/mol, XLogP of 6.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(2-pyrrolidin-2-ylethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]benzamide is sourced from PubChem (CID 69309997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).