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

C50H57N9O2 — CID 67949584

IUPAC(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-4-methylcyclohexen-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(C2=CCC(C)(c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N(C)C)[nH]5)ccc4n3)CC2)[nH]1)c1ccccc1
InChIInChI=1S/C50H57N9O2/c1-50(26-24-33(25-27-50)39-31-51-46(54-39)41-18-12-28-58(41)48(60)44(56(2)3)34-14-8-6-9-15-34)43-23-21-36-30-37(20-22-38(36)53-43)40-32-52-47(55-40)42-19-13-29-59(42)49(61)45(57(4)5)35-16-10-7-11-17-35/h6-11,14-17,20-24,30-32,41-42,44-45H,12-13,18-19,25-29H2,1-5H3,(H,51,54)(H,52,55)/t41-,42-,44+,45+,50?/m0/s1
InChIKeyYIHHSEOEPMPAEA-YMGGMDJVSA-N
MW816.07 g/mol
LogP8.81
Rot. Bonds11

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

(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-4-methylcyclohexen-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 67949584) has the molecular formula C50H57N9O2 and a molecular weight of 816.07 g/mol. Its IUPAC name is (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-4-methylcyclohexen-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-4-methylcyclohexen-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
PubChem CID67949584
Molecular FormulaC50H57N9O2
Molecular Weight816.07 g/mol
Exact Mass815.46
IUPAC Name(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-4-methylcyclohexen-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(C2=CCC(C)(c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N(C)C)[nH]5)ccc4n3)CC2)[nH]1)c1ccccc1
InChIInChI=1S/C50H57N9O2/c1-50(26-24-33(25-27-50)39-31-51-46(54-39)41-18-12-28-58(41)48(60)44(56(2)3)34-14-8-6-9-15-34)43-23-21-36-30-37(20-22-38(36)53-43)40-32-52-47(55-40)42-19-13-29-59(42)49(61)45(57(4)5)35-16-10-7-11-17-35/h6-11,14-17,20-24,30-32,41-42,44-45H,12-13,18-19,25-29H2,1-5H3,(H,51,54)(H,52,55)/t41-,42-,44+,45+,50?/m0/s1
InChIKeyYIHHSEOEPMPAEA-YMGGMDJVSA-N
XLogP8.81
TPSA117.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.07
LogP ≤ 58.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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CID 24737672
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CID 24897548
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CID 24898191
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CID 49773238

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-4-methylcyclohexen-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-4-methylcyclohexen-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 67949584) is (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-4-methylcyclohexen-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-4-methylcyclohexen-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-4-methylcyclohexen-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is CN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(C2=CCC(C)(c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N(C)C)[nH]5)ccc4n3)CC2)[nH]1)c1ccccc1.
What is the InChIKey of (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-4-methylcyclohexen-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is YIHHSEOEPMPAEA-YMGGMDJVSA-N. The full InChI is InChI=1S/C50H57N9O2/c1-50(26-24-33(25-27-50)39-31-51-46(54-39)41-18-12-28-58(41)48(60)44(56(2)3)34-14-8-6-9-15-34)43-23-21-36-30-37(20-22-38(36)53-43)40-32-52-47(55-40)42-19-13-29-59(42)49(61)45(57(4)5)35-16-10-7-11-17-35/h6-11,14-17,20-24,30-32,41-42,44-45H,12-13,18-19,25-29H2,1-5H3,(H,51,54)(H,52,55)/t41-,42-,44+,45+,50?/m0/s1.
What are the key properties of (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-4-methylcyclohexen-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-4-methylcyclohexen-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 816.07 g/mol, XLogP of 8.81, 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-[4-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-4-methylcyclohexen-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 67949584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).