4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1S)-1-(oxan-4-yloxy)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

C27H37N3O6 — CID 174212790

IUPAC4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1S)-1-(oxan-4-yloxy)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc([C@H](C)OC4CCOCC4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C
InChIInChI=1S/C27H37N3O6/c1-16-4-9-21-22(29(16)27(33)34-3)10-11-23-24(21)28-25(17(2)36-20-12-14-35-15-13-20)30(23)19-7-5-18(6-8-19)26(31)32/h10-11,16-20H,4-9,12-15H2,1-3H3,(H,31,32)/t16-,17-,18?,19?/m0/s1
InChIKeyMSYUDSDRIKDYGN-YXWAVELNSA-N
MW499.61 g/mol
LogP5.02
Rot. Bonds5

About 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1S)-1-(oxan-4-yloxy)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1S)-1-(oxan-4-yloxy)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 174212790) has the molecular formula C27H37N3O6 and a molecular weight of 499.61 g/mol. Its IUPAC name is 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1S)-1-(oxan-4-yloxy)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1S)-1-(oxan-4-yloxy)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID174212790
Molecular FormulaC27H37N3O6
Molecular Weight499.61 g/mol
Exact Mass499.27
IUPAC Name4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1S)-1-(oxan-4-yloxy)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc([C@H](C)OC4CCOCC4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C
InChIInChI=1S/C27H37N3O6/c1-16-4-9-21-22(29(16)27(33)34-3)10-11-23-24(21)28-25(17(2)36-20-12-14-35-15-13-20)30(23)19-7-5-18(6-8-19)26(31)32/h10-11,16-20H,4-9,12-15H2,1-3H3,(H,31,32)/t16-,17-,18?,19?/m0/s1
InChIKeyMSYUDSDRIKDYGN-YXWAVELNSA-N
XLogP5.02
TPSA103.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1S)-1-(oxan-4-yloxy)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

US11292791, Example 449
CID 138478925
US11292791, Example 414
CID 138478927
US11292791, Example 447
CID 138479303
US11292791, Example 594
CID 138479591
US11292791, Example 405
CID 142546347
US11292791, Example 407
CID 146685838
US11292791, Example 432
CID 146704342
US11292791, Example 502
CID 146913625
US11292791, Example 876
CID 147335205
US11292791, Example 629
CID 147398817
US11292791, Example 581
CID 147587306
US11292791, Example 676
CID 147588680

Frequently Asked Questions

What is the IUPAC name of 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1S)-1-(oxan-4-yloxy)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1S)-1-(oxan-4-yloxy)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 174212790) is 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1S)-1-(oxan-4-yloxy)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1S)-1-(oxan-4-yloxy)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1S)-1-(oxan-4-yloxy)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc([C@H](C)OC4CCOCC4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C.
What is the InChIKey of 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1S)-1-(oxan-4-yloxy)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is MSYUDSDRIKDYGN-YXWAVELNSA-N. The full InChI is InChI=1S/C27H37N3O6/c1-16-4-9-21-22(29(16)27(33)34-3)10-11-23-24(21)28-25(17(2)36-20-12-14-35-15-13-20)30(23)19-7-5-18(6-8-19)26(31)32/h10-11,16-20H,4-9,12-15H2,1-3H3,(H,31,32)/t16-,17-,18?,19?/m0/s1.
What are the key properties of 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1S)-1-(oxan-4-yloxy)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1S)-1-(oxan-4-yloxy)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 499.61 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1S)-1-(oxan-4-yloxy)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 174212790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).