(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,4-dimethylcyclohexyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C51H61N9O2 — CID 70650068

IUPAC(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,4-dimethylcyclohexyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3nc(C4(C)CCC(C)(c5cnc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N(C)C)[nH]5)CC4)ccc3c2)[nH]1)c1ccccc1
InChIInChI=1S/C51H61N9O2/c1-50(25-27-51(2,28-26-50)43-33-53-47(56-43)41-20-14-30-60(41)49(62)45(58(5)6)35-17-11-8-12-18-35)42-24-22-36-31-37(21-23-38(36)54-42)39-32-52-46(55-39)40-19-13-29-59(40)48(61)44(57(3)4)34-15-9-7-10-16-34/h7-12,15-18,21-24,31-33,40-41,44-45H,13-14,19-20,25-30H2,1-6H3,(H,52,55)(H,53,56)/t40-,41-,44+,45+,50?,51?/m0/s1
InChIKeyFDXYPTHPRQSTRG-MEPTXPSBSA-N
MW832.11 g/mol
LogP9.07
Rot. Bonds11

About (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,4-dimethylcyclohexyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,4-dimethylcyclohexyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 70650068) has the molecular formula C51H61N9O2 and a molecular weight of 832.11 g/mol. Its IUPAC name is (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,4-dimethylcyclohexyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,4-dimethylcyclohexyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
PubChem CID70650068
Molecular FormulaC51H61N9O2
Molecular Weight832.11 g/mol
Exact Mass831.49
IUPAC Name(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,4-dimethylcyclohexyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3nc(C4(C)CCC(C)(c5cnc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N(C)C)[nH]5)CC4)ccc3c2)[nH]1)c1ccccc1
InChIInChI=1S/C51H61N9O2/c1-50(25-27-51(2,28-26-50)43-33-53-47(56-43)41-20-14-30-60(41)49(62)45(58(5)6)35-17-11-8-12-18-35)42-24-22-36-31-37(21-23-38(36)54-42)39-32-52-46(55-39)40-19-13-29-59(40)48(61)44(57(3)4)34-15-9-7-10-16-34/h7-12,15-18,21-24,31-33,40-41,44-45H,13-14,19-20,25-30H2,1-6H3,(H,52,55)(H,53,56)/t40-,41-,44+,45+,50?,51?/m0/s1
InChIKeyFDXYPTHPRQSTRG-MEPTXPSBSA-N
XLogP9.07
TPSA117.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.11
LogP ≤ 59.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,4-dimethylcyclohexyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,4-dimethylcyclohexyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,4-dimethylcyclohexyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 70650068) is (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,4-dimethylcyclohexyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,4-dimethylcyclohexyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,4-dimethylcyclohexyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is CN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3nc(C4(C)CCC(C)(c5cnc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N(C)C)[nH]5)CC4)ccc3c2)[nH]1)c1ccccc1.
What is the InChIKey of (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,4-dimethylcyclohexyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is FDXYPTHPRQSTRG-MEPTXPSBSA-N. The full InChI is InChI=1S/C51H61N9O2/c1-50(25-27-51(2,28-26-50)43-33-53-47(56-43)41-20-14-30-60(41)49(62)45(58(5)6)35-17-11-8-12-18-35)42-24-22-36-31-37(21-23-38(36)54-42)39-32-52-46(55-39)40-19-13-29-59(40)48(61)44(57(3)4)34-15-9-7-10-16-34/h7-12,15-18,21-24,31-33,40-41,44-45H,13-14,19-20,25-30H2,1-6H3,(H,52,55)(H,53,56)/t40-,41-,44+,45+,50?,51?/m0/s1.
What are the key properties of (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,4-dimethylcyclohexyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,4-dimethylcyclohexyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 832.11 g/mol, XLogP of 9.07, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,4-dimethylcyclohexyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 70650068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).