methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(5-fluoro-1H-indazol-7-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C29H32FN5O4 — CID 157081254

IUPACmethyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(5-fluoro-1H-indazol-7-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc([C@H](O)c4cc(F)cc5cn[nH]c45)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C
InChIInChI=1S/C29H32FN5O4/c1-15-7-8-21-23(34(15)29(38)39-3)9-10-24-26(21)32-28(35(24)20-6-4-5-17(12-20)16(2)36)27(37)22-13-19(30)11-18-14-31-33-25(18)22/h9-11,13-15,17,20,27,37H,4-8,12H2,1-3H3,(H,31,33)/t15-,17+,20+,27+/m0/s1
InChIKeyGYYGRQSSZSYKAV-QNJHWJBWSA-N
MW533.60 g/mol
LogP5.36
Rot. Bonds4

About methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(5-fluoro-1H-indazol-7-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(5-fluoro-1H-indazol-7-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 157081254) has the molecular formula C29H32FN5O4 and a molecular weight of 533.60 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(5-fluoro-1H-indazol-7-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(5-fluoro-1H-indazol-7-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID157081254
Molecular FormulaC29H32FN5O4
Molecular Weight533.60 g/mol
Exact Mass533.24
IUPAC Namemethyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(5-fluoro-1H-indazol-7-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc([C@H](O)c4cc(F)cc5cn[nH]c45)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C
InChIInChI=1S/C29H32FN5O4/c1-15-7-8-21-23(34(15)29(38)39-3)9-10-24-26(21)32-28(35(24)20-6-4-5-17(12-20)16(2)36)27(37)22-13-19(30)11-18-14-31-33-25(18)22/h9-11,13-15,17,20,27,37H,4-8,12H2,1-3H3,(H,31,33)/t15-,17+,20+,27+/m0/s1
InChIKeyGYYGRQSSZSYKAV-QNJHWJBWSA-N
XLogP5.36
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.60
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(5-fluoro-1H-indazol-7-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate with MolForge

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Related Compounds

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CID 138478927
US11292791, Example 492
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US11292791, Example 478
CID 147223823
US11292791, Example 434
CID 151879665
US11292791, Example 429
CID 154593657
US11292791, Example 436
CID 147686212
US11292791, Example 830
CID 149128651
US11292791, Example 853
CID 149256357
US11292791, Example 879
CID 154593602
US11292791, Example 467
CID 154593659
US11292791, Example 587
CID 154593683
US11292791, Example 962
CID 154593685

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(5-fluoro-1H-indazol-7-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The IUPAC name of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(5-fluoro-1H-indazol-7-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 157081254) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(5-fluoro-1H-indazol-7-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.
What is the SMILES notation for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(5-fluoro-1H-indazol-7-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The canonical SMILES for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(5-fluoro-1H-indazol-7-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc([C@H](O)c4cc(F)cc5cn[nH]c45)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(5-fluoro-1H-indazol-7-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is GYYGRQSSZSYKAV-QNJHWJBWSA-N. The full InChI is InChI=1S/C29H32FN5O4/c1-15-7-8-21-23(34(15)29(38)39-3)9-10-24-26(21)32-28(35(24)20-6-4-5-17(12-20)16(2)36)27(37)22-13-19(30)11-18-14-31-33-25(18)22/h9-11,13-15,17,20,27,37H,4-8,12H2,1-3H3,(H,31,33)/t15-,17+,20+,27+/m0/s1.
What are the key properties of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(5-fluoro-1H-indazol-7-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(5-fluoro-1H-indazol-7-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 533.60 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(5-fluoro-1H-indazol-7-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 157081254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).