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

C29H33N3O5 — CID 142545776

IUPACtrans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-phenoxycyclopropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(C4(Oc5ccccc5)CC4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C29H33N3O5/c1-18-11-12-22-23(31(18)28(35)36-2)13-14-24-25(22)30-27(29(15-16-29)37-21-9-4-3-5-10-21)32(24)20-8-6-7-19(17-20)26(33)34/h3-5,9-10,13-14,18-20H,6-8,11-12,15-17H2,1-2H3,(H,33,34)/t18-,19+,20+/m0/s1
InChIKeyRVWUEZKBPVHOOY-XUVXKRRUSA-N
MW503.60 g/mol
LogP5.83
Rot. Bonds5

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

trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-phenoxycyclopropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 142545776) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-phenoxycyclopropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-phenoxycyclopropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID142545776
Molecular FormulaC29H33N3O5
Molecular Weight503.60 g/mol
Exact Mass503.24
IUPAC Nametrans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-phenoxycyclopropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(C4(Oc5ccccc5)CC4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C29H33N3O5/c1-18-11-12-22-23(31(18)28(35)36-2)13-14-24-25(22)30-27(29(15-16-29)37-21-9-4-3-5-10-21)32(24)20-8-6-7-19(17-20)26(33)34/h3-5,9-10,13-14,18-20H,6-8,11-12,15-17H2,1-2H3,(H,33,34)/t18-,19+,20+/m0/s1
InChIKeyRVWUEZKBPVHOOY-XUVXKRRUSA-N
XLogP5.83
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-phenoxycyclopropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-phenoxycyclopropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 142545776) is trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-phenoxycyclopropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-phenoxycyclopropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-phenoxycyclopropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(C4(Oc5ccccc5)CC4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C.
What is the InChIKey of trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-phenoxycyclopropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is RVWUEZKBPVHOOY-XUVXKRRUSA-N. The full InChI is InChI=1S/C29H33N3O5/c1-18-11-12-22-23(31(18)28(35)36-2)13-14-24-25(22)30-27(29(15-16-29)37-21-9-4-3-5-10-21)32(24)20-8-6-7-19(17-20)26(33)34/h3-5,9-10,13-14,18-20H,6-8,11-12,15-17H2,1-2H3,(H,33,34)/t18-,19+,20+/m0/s1.
What are the key properties of trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-phenoxycyclopropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-phenoxycyclopropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 503.60 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-phenoxycyclopropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 142545776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).