6-phenyl-3,10-bis(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine;dihydrochloride

C35H35Cl2N7O — CID 138111304

IUPAC6-phenyl-3,10-bis(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine;dihydrochloride
SMILESCl.Cl.c1ccc(C2Oc3cc(-c4cnc(C5CCCN5)[nH]4)ccc3-c3cc4cc(-c5cnc(C6CCCN6)[nH]5)ccc4n32)cc1
InChIInChI=1S/C35H33N7O.2ClH/c1-2-6-21(7-3-1)35-42-30-13-11-22(28-19-38-33(40-28)26-8-4-14-36-26)16-24(30)17-31(42)25-12-10-23(18-32(25)43-35)29-20-39-34(41-29)27-9-5-15-37-27;;/h1-3,6-7,10-13,16-20,26-27,35-37H,4-5,8-9,14-15H2,(H,38,40)(H,39,41);2*1H
InChIKeyXIEVQHFLPZHVSW-UHFFFAOYSA-N
MW640.62 g/mol
LogP7.72
Rot. Bonds5

About 6-phenyl-3,10-bis(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine;dihydrochloride

6-phenyl-3,10-bis(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine;dihydrochloride (PubChem CID 138111304) has the molecular formula C35H35Cl2N7O and a molecular weight of 640.62 g/mol. Its IUPAC name is 6-phenyl-3,10-bis(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine;dihydrochloride.

Molecular Properties

Compound Name6-phenyl-3,10-bis(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine;dihydrochloride
PubChem CID138111304
Molecular FormulaC35H35Cl2N7O
Molecular Weight640.62 g/mol
Exact Mass639.23
IUPAC Name6-phenyl-3,10-bis(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine;dihydrochloride
SMILESCl.Cl.c1ccc(C2Oc3cc(-c4cnc(C5CCCN5)[nH]4)ccc3-c3cc4cc(-c5cnc(C6CCCN6)[nH]5)ccc4n32)cc1
InChIInChI=1S/C35H33N7O.2ClH/c1-2-6-21(7-3-1)35-42-30-13-11-22(28-19-38-33(40-28)26-8-4-14-36-26)16-24(30)17-31(42)25-12-10-23(18-32(25)43-35)29-20-39-34(41-29)27-9-5-15-37-27;;/h1-3,6-7,10-13,16-20,26-27,35-37H,4-5,8-9,14-15H2,(H,38,40)(H,39,41);2*1H
InChIKeyXIEVQHFLPZHVSW-UHFFFAOYSA-N
XLogP7.72
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.62
LogP ≤ 57.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[5-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine
CID 123546678
tert-butyl 2-[5-[6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 123559684
[(2S)-2-[2-[5-[(6S)-3-[2-[1-[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]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]-3-methylbutanoyl]carbamic acid
CID 121437253
(6S)-3,10-bis(1H-imidazol-5-yl)-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine
CID 130324372
3-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine
CID 123185250
methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]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]-3-methyl-1-oxobutan-2-yl]carbamate
CID 122523228
methyl N-[(1S)-2-[(2S)-2-[5-[(6R)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]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]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 87174403
10-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine
CID 90299505
methyl N-[1-[2-[[5-[10-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123655570
methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[5-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 168830190
methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(3-phenylphenyl)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127049234
methyl N-[1-[(2S)-2-[5-[3-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 88577984

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-3,10-bis(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine;dihydrochloride?
The IUPAC name of 6-phenyl-3,10-bis(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine;dihydrochloride (CID 138111304) is 6-phenyl-3,10-bis(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine;dihydrochloride.
What is the SMILES notation for 6-phenyl-3,10-bis(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine;dihydrochloride?
The canonical SMILES for 6-phenyl-3,10-bis(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine;dihydrochloride is Cl.Cl.c1ccc(C2Oc3cc(-c4cnc(C5CCCN5)[nH]4)ccc3-c3cc4cc(-c5cnc(C6CCCN6)[nH]5)ccc4n32)cc1.
What is the InChIKey of 6-phenyl-3,10-bis(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine;dihydrochloride?
The InChIKey is XIEVQHFLPZHVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N7O.2ClH/c1-2-6-21(7-3-1)35-42-30-13-11-22(28-19-38-33(40-28)26-8-4-14-36-26)16-24(30)17-31(42)25-12-10-23(18-32(25)43-35)29-20-39-34(41-29)27-9-5-15-37-27;;/h1-3,6-7,10-13,16-20,26-27,35-37H,4-5,8-9,14-15H2,(H,38,40)(H,39,41);2*1H.
What are the key properties of 6-phenyl-3,10-bis(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine;dihydrochloride?
6-phenyl-3,10-bis(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine;dihydrochloride has a molecular weight of 640.62 g/mol, XLogP of 7.72, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-3,10-bis(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine;dihydrochloride is sourced from PubChem (CID 138111304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).