(7S)-7-[(R)-hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one

C37H33N3O2 — CID 10392836

IUPAC(7S)-7-[(R)-hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one
SMILESCc1c2n(c3ccccc13)C(=O)[C@H]([C@@H](O)c1ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c1C)CC2
InChIInChI=1S/C37H33N3O2/c1-25-30-20-12-13-21-33(30)40-32(25)23-22-31(36(40)42)35(41)34-26(2)39(24-38-34)37(27-14-6-3-7-15-27,28-16-8-4-9-17-28)29-18-10-5-11-19-29/h3-21,24,31,35,41H,22-23H2,1-2H3/t31-,35+/m0/s1
InChIKeyJVLYKLFWNYVKFK-MFACQUFMSA-N
MW551.69 g/mol
LogP7.23
Rot. Bonds6

About (7S)-7-[(R)-hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one

(7S)-7-[(R)-hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one (PubChem CID 10392836) has the molecular formula C37H33N3O2 and a molecular weight of 551.69 g/mol. Its IUPAC name is (7S)-7-[(R)-hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one.

Molecular Properties

Compound Name(7S)-7-[(R)-hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one
PubChem CID10392836
Molecular FormulaC37H33N3O2
Molecular Weight551.69 g/mol
Exact Mass551.26
IUPAC Name(7S)-7-[(R)-hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one
SMILESCc1c2n(c3ccccc13)C(=O)[C@H]([C@@H](O)c1ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c1C)CC2
InChIInChI=1S/C37H33N3O2/c1-25-30-20-12-13-21-33(30)40-32(25)23-22-31(36(40)42)35(41)34-26(2)39(24-38-34)37(27-14-6-3-7-15-27,28-16-8-4-9-17-28)29-18-10-5-11-19-29/h3-21,24,31,35,41H,22-23H2,1-2H3/t31-,35+/m0/s1
InChIKeyJVLYKLFWNYVKFK-MFACQUFMSA-N
XLogP7.23
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (7S)-7-[(R)-hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one with MolForge

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Related Compounds

7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one
CID 15051923
7-[hydroxy-(1-tritylimidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one
CID 10347142
10-methyl-7-[(5-methyl-1-tritylimidazol-4-yl)methyl]-7H-pyrido[1,2-a]indol-6-one
CID 70072025
4-hydroxy-4-(5-methyl-1-tritylimidazol-4-yl)butanal
CID 25051407
[(8-chloro-10-methyl-4-oxo-2,3-dihydro-1H-pyrido[1,2-a]indol-3-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate
CID 70043018
7-[(2,5-dimethyl-1H-imidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one
CID 15051935
tert-butyl 4-[(Z)-2-(5-methyl-1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate
CID 66853156
N-[2-(3-methyl-1H-indol-2-yl)ethyl]-1-(5-methyl-1-tritylimidazol-4-yl)ethanamine
CID 10029785
methyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate;methyl 3-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate
CID 161161479
10-methyl-7-[(2-methyl-4-oxo-1H-pyridin-3-yl)methyl]-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one
CID 70068921
(5aS,8aS)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione;(5aR,8aR)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione
CID 139091524
(5aR,8aR)-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione
CID 139091525

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[(R)-hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one?
The IUPAC name of (7S)-7-[(R)-hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one (CID 10392836) is (7S)-7-[(R)-hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one.
What is the SMILES notation for (7S)-7-[(R)-hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one?
The canonical SMILES for (7S)-7-[(R)-hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one is Cc1c2n(c3ccccc13)C(=O)[C@H]([C@@H](O)c1ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c1C)CC2.
What is the InChIKey of (7S)-7-[(R)-hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one?
The InChIKey is JVLYKLFWNYVKFK-MFACQUFMSA-N. The full InChI is InChI=1S/C37H33N3O2/c1-25-30-20-12-13-21-33(30)40-32(25)23-22-31(36(40)42)35(41)34-26(2)39(24-38-34)37(27-14-6-3-7-15-27,28-16-8-4-9-17-28)29-18-10-5-11-19-29/h3-21,24,31,35,41H,22-23H2,1-2H3/t31-,35+/m0/s1.
What are the key properties of (7S)-7-[(R)-hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one?
(7S)-7-[(R)-hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one has a molecular weight of 551.69 g/mol, XLogP of 7.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[(R)-hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one is sourced from PubChem (CID 10392836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).