trans-(1R,3R)-3-[(7S)-2-[(S)-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 155416159

IUPACtrans-(1R,3R)-3-[(7S)-2-[(S)-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
SMILESCOC(=O)N1c2ccc3c(nc([C@@H](O)c4ccc5ocnc5c4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=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
InChIKeyYLKGVDDJDVHJHR-KULRPLDZSA-N
MW518.57 g/mol
LogP4.98
Rot. Bonds4

About trans-(1R,3R)-3-[(7S)-2-[(S)-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-[(S)-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 155416159) has the molecular formula C28H30N4O6 and a molecular weight of 518.57 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(7S)-2-[(S)-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 Nametrans-(1R,3R)-3-[(7S)-2-[(S)-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 CID155416159
Molecular FormulaC28H30N4O6
Molecular Weight518.57 g/mol
Exact Mass518.22
IUPAC Nametrans-(1R,3R)-3-[(7S)-2-[(S)-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
SMILESCOC(=O)N1c2ccc3c(nc([C@@H](O)c4ccc5ocnc5c4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=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
InChIKeyYLKGVDDJDVHJHR-KULRPLDZSA-N
XLogP4.98
TPSA130.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze trans-(1R,3R)-3-[(7S)-2-[(S)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[(7S)-2-[(S)-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-[(S)-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 155416159) is trans-(1R,3R)-3-[(7S)-2-[(S)-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-[(S)-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-[(S)-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-[(S)-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-KULRPLDZSA-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-[(S)-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-[(S)-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-[(S)-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 155416159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).