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

C30H34N4O5 — CID 154593659

IUPACtrans-(1R,3R)-3-[(7S)-2-[(S)-hydroxy-(1-methylindol-5-yl)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)c4ccc5c(ccn5C)c4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C30H34N4O5/c1-17-7-9-22-24(33(17)30(38)39-3)11-12-25-26(22)31-28(34(25)21-6-4-5-20(16-21)29(36)37)27(35)19-8-10-23-18(15-19)13-14-32(23)2/h8,10-15,17,20-21,27,35H,4-7,9,16H2,1-3H3,(H,36,37)/t17-,20+,21+,27-/m0/s1
InChIKeyGALGGCVHDILEOG-OGKGVPGFSA-N
MW530.63 g/mol
LogP5.33
Rot. Bonds4

About trans-(1R,3R)-3-[(7S)-2-[(S)-hydroxy-(1-methylindol-5-yl)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)-hydroxy-(1-methylindol-5-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 154593659) has the molecular formula C30H34N4O5 and a molecular weight of 530.63 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(7S)-2-[(S)-hydroxy-(1-methylindol-5-yl)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)-hydroxy-(1-methylindol-5-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID154593659
Molecular FormulaC30H34N4O5
Molecular Weight530.63 g/mol
Exact Mass530.25
IUPAC Nametrans-(1R,3R)-3-[(7S)-2-[(S)-hydroxy-(1-methylindol-5-yl)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)c4ccc5c(ccn5C)c4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C30H34N4O5/c1-17-7-9-22-24(33(17)30(38)39-3)11-12-25-26(22)31-28(34(25)21-6-4-5-20(16-21)29(36)37)27(35)19-8-10-23-18(15-19)13-14-32(23)2/h8,10-15,17,20-21,27,35H,4-7,9,16H2,1-3H3,(H,36,37)/t17-,20+,21+,27-/m0/s1
InChIKeyGALGGCVHDILEOG-OGKGVPGFSA-N
XLogP5.33
TPSA109.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[(7S)-2-[(S)-hydroxy-(1-methylindol-5-yl)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)-hydroxy-(1-methylindol-5-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 154593659) is trans-(1R,3R)-3-[(7S)-2-[(S)-hydroxy-(1-methylindol-5-yl)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)-hydroxy-(1-methylindol-5-yl)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)-hydroxy-(1-methylindol-5-yl)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)c4ccc5c(ccn5C)c4)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)-hydroxy-(1-methylindol-5-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is GALGGCVHDILEOG-OGKGVPGFSA-N. The full InChI is InChI=1S/C30H34N4O5/c1-17-7-9-22-24(33(17)30(38)39-3)11-12-25-26(22)31-28(34(25)21-6-4-5-20(16-21)29(36)37)27(35)19-8-10-23-18(15-19)13-14-32(23)2/h8,10-15,17,20-21,27,35H,4-7,9,16H2,1-3H3,(H,36,37)/t17-,20+,21+,27-/m0/s1.
What are the key properties of trans-(1R,3R)-3-[(7S)-2-[(S)-hydroxy-(1-methylindol-5-yl)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)-hydroxy-(1-methylindol-5-yl)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 530.63 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[(7S)-2-[(S)-hydroxy-(1-methylindol-5-yl)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 154593659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).