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

C28H30N4O6 — CID 153387305

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

trans-(1R,3R)-3-[(7S)-2-[(R)-1,3-benzoxazol-5-yl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 153387305) has the molecular formula C28H30N4O6 and a molecular weight of 518.57 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(7S)-2-[(R)-1,3-benzoxazol-5-yl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,3R)-3-[(7S)-2-[(R)-1,3-benzoxazol-5-yl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 153387305
• Molecular Formula: C28H30N4O6
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.22
• IUPAC Name: trans-(1R,3R)-3-[(7S)-2-[(R)-1,3-benzoxazol-5-yl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• SMILES: COC(=O)N1c2ccc3c(nc([C@H](O)c4ccc5ocnc5c4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C28H30N4O6/c1-15-6-8-19-21(31(15)28(36)37-2)9-10-22-24(19)30-26(32(22)18-5-3-4-17(12-18)27(34)35)25(33)16-7-11-23-20(13-16)29-14-38-23/h7,9-11,13-15,17-18,25,33H,3-6,8,12H2,1-2H3,(H,34,35)/t15-,17+,18+,25+/m0/s1
• InChIKey: YLKGVDDJDVHJHR-AFJGJVAASA-N
• XLogP: 4.98
• TPSA: 130.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[(7S)-2-[(R)-1,3-benzoxazol-5-yl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of trans-(1R,3R)-3-[(7S)-2-[(R)-1,3-benzoxazol-5-yl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 153387305) is trans-(1R,3R)-3-[(7S)-2-[(R)-1,3-benzoxazol-5-yl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-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)-2-[(R)-1,3-benzoxazol-5-yl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for trans-(1R,3R)-3-[(7S)-2-[(R)-1,3-benzoxazol-5-yl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc([C@H](O)c4ccc5ocnc5c4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C.

What is the InChIKey of trans-(1R,3R)-3-[(7S)-2-[(R)-1,3-benzoxazol-5-yl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?

The InChIKey is YLKGVDDJDVHJHR-AFJGJVAASA-N. The full InChI is InChI=1S/C28H30N4O6/c1-15-6-8-19-21(31(15)28(36)37-2)9-10-22-24(19)30-26(32(22)18-5-3-4-17(12-18)27(34)35)25(33)16-7-11-23-20(13-16)29-14-38-23/h7,9-11,13-15,17-18,25,33H,3-6,8,12H2,1-2H3,(H,34,35)/t15-,17+,18+,25+/m0/s1.

What are the key properties of trans-(1R,3R)-3-[(7S)-2-[(R)-1,3-benzoxazol-5-yl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?

trans-(1R,3R)-3-[(7S)-2-[(R)-1,3-benzoxazol-5-yl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 518.57 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-3-[(7S)-2-[(R)-1,3-benzoxazol-5-yl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 153387305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).