[1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]pyrrolidin-3-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;[(3S)-1-[4-chloro-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]piperidin-3-yl]-morpholin-4-ylmethanone

C48H55Cl2N9O3 — CID 67128004

IUPAC[1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]pyrrolidin-3-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;[(3S)-1-[4-chloro-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]piperidin-3-yl]-morpholin-4-ylmethanone
SMILESCN(C)C1CCN(C(=O)C2CCN(c3ccc(Cl)c(-c4nc5ccccc5[nH]4)c3)C2)C1.Cc1ccc2nc(-c3cc(N4CCC[C@H](C(=O)N5CCOCC5)C4)ccc3Cl)[nH]c2c1
InChIInChI=1S/C24H28ClN5O.C24H27ClN4O2/c1-28(2)18-10-12-30(15-18)24(31)16-9-11-29(14-16)17-7-8-20(25)19(13-17)23-26-21-5-3-4-6-22(21)27-23;1-16-4-7-21-22(13-16)27-23(26-21)19-14-18(5-6-20(19)25)29-8-2-3-17(15-29)24(30)28-9-11-31-12-10-28/h3-8,13,16,18H,9-12,14-15H2,1-2H3,(H,26,27);4-7,13-14,17H,2-3,8-12,15H2,1H3,(H,26,27)/t;17-/m.0/s1
InChIKeyDDKVCZATNHCCST-NNKFRZKZSA-N
MW876.93 g/mol
LogP8.14
Rot. Bonds7

About [1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]pyrrolidin-3-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;[(3S)-1-[4-chloro-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]piperidin-3-yl]-morpholin-4-ylmethanone

[1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]pyrrolidin-3-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;[(3S)-1-[4-chloro-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]piperidin-3-yl]-morpholin-4-ylmethanone (PubChem CID 67128004) has the molecular formula C48H55Cl2N9O3 and a molecular weight of 876.93 g/mol. Its IUPAC name is [1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]pyrrolidin-3-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;[(3S)-1-[4-chloro-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]piperidin-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]pyrrolidin-3-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;[(3S)-1-[4-chloro-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]piperidin-3-yl]-morpholin-4-ylmethanone
PubChem CID67128004
Molecular FormulaC48H55Cl2N9O3
Molecular Weight876.93 g/mol
Exact Mass875.38
IUPAC Name[1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]pyrrolidin-3-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;[(3S)-1-[4-chloro-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]piperidin-3-yl]-morpholin-4-ylmethanone
SMILESCN(C)C1CCN(C(=O)C2CCN(c3ccc(Cl)c(-c4nc5ccccc5[nH]4)c3)C2)C1.Cc1ccc2nc(-c3cc(N4CCC[C@H](C(=O)N5CCOCC5)C4)ccc3Cl)[nH]c2c1
InChIInChI=1S/C24H28ClN5O.C24H27ClN4O2/c1-28(2)18-10-12-30(15-18)24(31)16-9-11-29(14-16)17-7-8-20(25)19(13-17)23-26-21-5-3-4-6-22(21)27-23;1-16-4-7-21-22(13-16)27-23(26-21)19-14-18(5-6-20(19)25)29-8-2-3-17(15-29)24(30)28-9-11-31-12-10-28/h3-8,13,16,18H,9-12,14-15H2,1-2H3,(H,26,27);4-7,13-14,17H,2-3,8-12,15H2,1H3,(H,26,27)/t;17-/m.0/s1
InChIKeyDDKVCZATNHCCST-NNKFRZKZSA-N
XLogP8.14
TPSA116.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.93
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]pyrrolidin-3-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;[(3S)-1-[4-chloro-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]piperidin-3-yl]-morpholin-4-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]pyrrolidin-3-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;[(3S)-1-[4-chloro-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]piperidin-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]pyrrolidin-3-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;[(3S)-1-[4-chloro-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]piperidin-3-yl]-morpholin-4-ylmethanone (CID 67128004) is [1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]pyrrolidin-3-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;[(3S)-1-[4-chloro-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]piperidin-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]pyrrolidin-3-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;[(3S)-1-[4-chloro-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]piperidin-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]pyrrolidin-3-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;[(3S)-1-[4-chloro-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]piperidin-3-yl]-morpholin-4-ylmethanone is CN(C)C1CCN(C(=O)C2CCN(c3ccc(Cl)c(-c4nc5ccccc5[nH]4)c3)C2)C1.Cc1ccc2nc(-c3cc(N4CCC[C@H](C(=O)N5CCOCC5)C4)ccc3Cl)[nH]c2c1.
What is the InChIKey of [1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]pyrrolidin-3-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;[(3S)-1-[4-chloro-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]piperidin-3-yl]-morpholin-4-ylmethanone?
The InChIKey is DDKVCZATNHCCST-NNKFRZKZSA-N. The full InChI is InChI=1S/C24H28ClN5O.C24H27ClN4O2/c1-28(2)18-10-12-30(15-18)24(31)16-9-11-29(14-16)17-7-8-20(25)19(13-17)23-26-21-5-3-4-6-22(21)27-23;1-16-4-7-21-22(13-16)27-23(26-21)19-14-18(5-6-20(19)25)29-8-2-3-17(15-29)24(30)28-9-11-31-12-10-28/h3-8,13,16,18H,9-12,14-15H2,1-2H3,(H,26,27);4-7,13-14,17H,2-3,8-12,15H2,1H3,(H,26,27)/t;17-/m.0/s1.
What are the key properties of [1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]pyrrolidin-3-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;[(3S)-1-[4-chloro-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]piperidin-3-yl]-morpholin-4-ylmethanone?
[1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]pyrrolidin-3-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;[(3S)-1-[4-chloro-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]piperidin-3-yl]-morpholin-4-ylmethanone has a molecular weight of 876.93 g/mol, XLogP of 8.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]pyrrolidin-3-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;[(3S)-1-[4-chloro-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]piperidin-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 67128004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).