(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(6-chloro-3-pyridinyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone

C45H48ClN9O2 — CID 87286496

IUPAC(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(6-chloro-3-pyridinyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone
SMILESCN(C)C(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)cc3)cc2)[nH]1)c1ccc(Cl)nc1
InChIInChI=1S/C45H48ClN9O2/c1-52(2)40(33-10-6-5-7-11-33)44(56)54-24-8-12-37(54)42-48-27-35(50-42)31-18-14-29(15-19-31)30-16-20-32(21-17-30)36-28-49-43(51-36)38-13-9-25-55(38)45(57)41(53(3)4)34-22-23-39(46)47-26-34/h5-7,10-11,14-23,26-28,37-38,40-41H,8-9,12-13,24-25H2,1-4H3,(H,48,50)(H,49,51)/t37-,38-,40+,41?/m0/s1
InChIKeyBMRZVMREHBXLGY-HZCYDDONSA-N
MW782.39 g/mol
LogP8.11
Rot. Bonds11

About (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(6-chloro-3-pyridinyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone

(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(6-chloro-3-pyridinyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone (PubChem CID 87286496) has the molecular formula C45H48ClN9O2 and a molecular weight of 782.39 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(6-chloro-3-pyridinyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(6-chloro-3-pyridinyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone
PubChem CID87286496
Molecular FormulaC45H48ClN9O2
Molecular Weight782.39 g/mol
Exact Mass781.36
IUPAC Name(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(6-chloro-3-pyridinyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone
SMILESCN(C)C(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)cc3)cc2)[nH]1)c1ccc(Cl)nc1
InChIInChI=1S/C45H48ClN9O2/c1-52(2)40(33-10-6-5-7-11-33)44(56)54-24-8-12-37(54)42-48-27-35(50-42)31-18-14-29(15-19-31)30-16-20-32(21-17-30)36-28-49-43(51-36)38-13-9-25-55(38)45(57)41(53(3)4)34-22-23-39(46)47-26-34/h5-7,10-11,14-23,26-28,37-38,40-41H,8-9,12-13,24-25H2,1-4H3,(H,48,50)(H,49,51)/t37-,38-,40+,41?/m0/s1
InChIKeyBMRZVMREHBXLGY-HZCYDDONSA-N
XLogP8.11
TPSA117.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.39
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(6-chloro-3-pyridinyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone?
The IUPAC name of (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(6-chloro-3-pyridinyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone (CID 87286496) is (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(6-chloro-3-pyridinyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone.
What is the SMILES notation for (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(6-chloro-3-pyridinyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone?
The canonical SMILES for (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(6-chloro-3-pyridinyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone is CN(C)C(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)cc3)cc2)[nH]1)c1ccc(Cl)nc1.
What is the InChIKey of (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(6-chloro-3-pyridinyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone?
The InChIKey is BMRZVMREHBXLGY-HZCYDDONSA-N. The full InChI is InChI=1S/C45H48ClN9O2/c1-52(2)40(33-10-6-5-7-11-33)44(56)54-24-8-12-37(54)42-48-27-35(50-42)31-18-14-29(15-19-31)30-16-20-32(21-17-30)36-28-49-43(51-36)38-13-9-25-55(38)45(57)41(53(3)4)34-22-23-39(46)47-26-34/h5-7,10-11,14-23,26-28,37-38,40-41H,8-9,12-13,24-25H2,1-4H3,(H,48,50)(H,49,51)/t37-,38-,40+,41?/m0/s1.
What are the key properties of (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(6-chloro-3-pyridinyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone?
(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(6-chloro-3-pyridinyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone has a molecular weight of 782.39 g/mol, XLogP of 8.11, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(6-chloro-3-pyridinyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone is sourced from PubChem (CID 87286496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).