(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C55H55N9O3 — CID 155518262

IUPAC(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)ccc32)[nH]1)c1ccccc1
InChIInChI=1S/C55H55N9O3/c1-60(2)49(35-16-8-5-9-17-35)53(65)62-28-14-22-45(62)51-56-33-42(58-51)38-25-27-44-40(30-38)31-47-41-26-24-39(32-48(41)67-55(64(44)47)37-20-12-7-13-21-37)43-34-57-52(59-43)46-23-15-29-63(46)54(66)50(61(3)4)36-18-10-6-11-19-36/h5-13,16-21,24-27,30-34,45-46,49-50,55H,14-15,22-23,28-29H2,1-4H3,(H,56,58)(H,57,59)/t45-,46-,49+,50+,55-/m0/s1
InChIKeyWHCZFLXTVAMFQU-FRJWFQGJSA-N
MW890.11 g/mol
LogP9.96
Rot. Bonds11

About (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 155518262) has the molecular formula C55H55N9O3 and a molecular weight of 890.11 g/mol. Its IUPAC name is (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
PubChem CID155518262
Molecular FormulaC55H55N9O3
Molecular Weight890.11 g/mol
Exact Mass889.44
IUPAC Name(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)ccc32)[nH]1)c1ccccc1
InChIInChI=1S/C55H55N9O3/c1-60(2)49(35-16-8-5-9-17-35)53(65)62-28-14-22-45(62)51-56-33-42(58-51)38-25-27-44-40(30-38)31-47-41-26-24-39(32-48(41)67-55(64(44)47)37-20-12-7-13-21-37)43-34-57-52(59-43)46-23-15-29-63(46)54(66)50(61(3)4)36-18-10-6-11-19-36/h5-13,16-21,24-27,30-34,45-46,49-50,55H,14-15,22-23,28-29H2,1-4H3,(H,56,58)(H,57,59)/t45-,46-,49+,50+,55-/m0/s1
InChIKeyWHCZFLXTVAMFQU-FRJWFQGJSA-N
XLogP9.96
TPSA118.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.11
LogP ≤ 59.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-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-[(6S)-3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 155518262) is (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is CN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)ccc32)[nH]1)c1ccccc1.
What is the InChIKey of (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is WHCZFLXTVAMFQU-FRJWFQGJSA-N. The full InChI is InChI=1S/C55H55N9O3/c1-60(2)49(35-16-8-5-9-17-35)53(65)62-28-14-22-45(62)51-56-33-42(58-51)38-25-27-44-40(30-38)31-47-41-26-24-39(32-48(41)67-55(64(44)47)37-20-12-7-13-21-37)43-34-57-52(59-43)46-23-15-29-63(46)54(66)50(61(3)4)36-18-10-6-11-19-36/h5-13,16-21,24-27,30-34,45-46,49-50,55H,14-15,22-23,28-29H2,1-4H3,(H,56,58)(H,57,59)/t45-,46-,49+,50+,55-/m0/s1.
What are the key properties of (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 890.11 g/mol, XLogP of 9.96, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 155518262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).