3,10-bis(2-cyclopentyl-1H-imidazol-5-yl)-12-methyl-6H-indolo[1,2-c][1,3]benzoxazine

C32H33N5O — CID 167699566

IUPAC3,10-bis(2-cyclopentyl-1H-imidazol-5-yl)-12-methyl-6H-indolo[1,2-c][1,3]benzoxazine
SMILESCc1c2n(c3ccc(-c4cnc(C5CCCC5)[nH]4)cc13)COc1cc(-c3cnc(C4CCCC4)[nH]3)ccc1-2
InChIInChI=1S/C32H33N5O/c1-19-25-14-22(26-16-33-31(35-26)20-6-2-3-7-20)11-13-28(25)37-18-38-29-15-23(10-12-24(29)30(19)37)27-17-34-32(36-27)21-8-4-5-9-21/h10-17,20-21H,2-9,18H2,1H3,(H,33,35)(H,34,36)
InChIKeyYTNJOLXAWFYZML-UHFFFAOYSA-N
MW503.65 g/mol
LogP8.06
Rot. Bonds4

About 3,10-bis(2-cyclopentyl-1H-imidazol-5-yl)-12-methyl-6H-indolo[1,2-c][1,3]benzoxazine

3,10-bis(2-cyclopentyl-1H-imidazol-5-yl)-12-methyl-6H-indolo[1,2-c][1,3]benzoxazine (PubChem CID 167699566) has the molecular formula C32H33N5O and a molecular weight of 503.65 g/mol. Its IUPAC name is 3,10-bis(2-cyclopentyl-1H-imidazol-5-yl)-12-methyl-6H-indolo[1,2-c][1,3]benzoxazine.

Molecular Properties

Compound Name3,10-bis(2-cyclopentyl-1H-imidazol-5-yl)-12-methyl-6H-indolo[1,2-c][1,3]benzoxazine
PubChem CID167699566
Molecular FormulaC32H33N5O
Molecular Weight503.65 g/mol
Exact Mass503.27
IUPAC Name3,10-bis(2-cyclopentyl-1H-imidazol-5-yl)-12-methyl-6H-indolo[1,2-c][1,3]benzoxazine
SMILESCc1c2n(c3ccc(-c4cnc(C5CCCC5)[nH]4)cc13)COc1cc(-c3cnc(C4CCCC4)[nH]3)ccc1-2
InChIInChI=1S/C32H33N5O/c1-19-25-14-22(26-16-33-31(35-26)20-6-2-3-7-20)11-13-28(25)37-18-38-29-15-23(10-12-24(29)30(19)37)27-17-34-32(36-27)21-8-4-5-9-21/h10-17,20-21H,2-9,18H2,1H3,(H,33,35)(H,34,36)
InChIKeyYTNJOLXAWFYZML-UHFFFAOYSA-N
XLogP8.06
TPSA71.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-cyclobutyl-1H-imidazol-5-yl)benzene-1,2-diol
CID 115037686
3-(2-cyclopentyl-1H-imidazol-5-yl)phenol
CID 115036762
2-cyclopentyl-5-[4-[7-(2-cyclopentyl-1H-imidazol-5-yl)-1-methyl-2,3-dihydro-1H-inden-4-yl]phenyl]-1H-imidazole
CID 118314345
methyl N-[(2S)-1-[(2S)-2-[5-[1,12-difluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-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 66837357
7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(2S)-pyrrolidin-2-yl]-3,4-dihydrochromeno[3,4-d]imidazole
CID 159258516
methyl N-[1-[(2S)-2-[2-[12-(3-methoxyphenyl)-3-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66837363
2-cyclopropyl-5-(4-fluorophenyl)-1H-imidazole
CID 90241425
tert-butyl (2S)-2-[5-[8-(2-cyclopentyl-1H-imidazol-5-yl)-6H-benzo[c]chromen-3-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 157355520
acetyl chloride;3-bromophenol;(3-bromophenyl) acetate;N,N-diethylethanamine;methyl (3S)-3-[(2S)-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 161410510
4-[5-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]piperidine
CID 95474427
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-2-yl-1H-imidazole
CID 43650666
5-(3-bromophenyl)-2-cyclopropyl-1H-imidazole
CID 89481039

Frequently Asked Questions

What is the IUPAC name of 3,10-bis(2-cyclopentyl-1H-imidazol-5-yl)-12-methyl-6H-indolo[1,2-c][1,3]benzoxazine?
The IUPAC name of 3,10-bis(2-cyclopentyl-1H-imidazol-5-yl)-12-methyl-6H-indolo[1,2-c][1,3]benzoxazine (CID 167699566) is 3,10-bis(2-cyclopentyl-1H-imidazol-5-yl)-12-methyl-6H-indolo[1,2-c][1,3]benzoxazine.
What is the SMILES notation for 3,10-bis(2-cyclopentyl-1H-imidazol-5-yl)-12-methyl-6H-indolo[1,2-c][1,3]benzoxazine?
The canonical SMILES for 3,10-bis(2-cyclopentyl-1H-imidazol-5-yl)-12-methyl-6H-indolo[1,2-c][1,3]benzoxazine is Cc1c2n(c3ccc(-c4cnc(C5CCCC5)[nH]4)cc13)COc1cc(-c3cnc(C4CCCC4)[nH]3)ccc1-2.
What is the InChIKey of 3,10-bis(2-cyclopentyl-1H-imidazol-5-yl)-12-methyl-6H-indolo[1,2-c][1,3]benzoxazine?
The InChIKey is YTNJOLXAWFYZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O/c1-19-25-14-22(26-16-33-31(35-26)20-6-2-3-7-20)11-13-28(25)37-18-38-29-15-23(10-12-24(29)30(19)37)27-17-34-32(36-27)21-8-4-5-9-21/h10-17,20-21H,2-9,18H2,1H3,(H,33,35)(H,34,36).
What are the key properties of 3,10-bis(2-cyclopentyl-1H-imidazol-5-yl)-12-methyl-6H-indolo[1,2-c][1,3]benzoxazine?
3,10-bis(2-cyclopentyl-1H-imidazol-5-yl)-12-methyl-6H-indolo[1,2-c][1,3]benzoxazine has a molecular weight of 503.65 g/mol, XLogP of 8.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-bis(2-cyclopentyl-1H-imidazol-5-yl)-12-methyl-6H-indolo[1,2-c][1,3]benzoxazine is sourced from PubChem (CID 167699566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).