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

C26H29ClN4O5 — CID 155138205

IUPACtrans-(1R,3R)-3-[(7S)-2-[(S)-(5-chloro-2-pyridinyl)-hydroxymethyl]-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)c4ccc(Cl)cn4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C26H29ClN4O5/c1-14-6-8-18-20(30(14)26(35)36-2)10-11-21-22(18)29-24(23(32)19-9-7-16(27)13-28-19)31(21)17-5-3-4-15(12-17)25(33)34/h7,9-11,13-15,17,23,32H,3-6,8,12H2,1-2H3,(H,33,34)/t14-,15+,17+,23-/m0/s1
InChIKeyFTEKTWXFBITADQ-JOYOTFMFSA-N
MW512.99 g/mol
LogP4.89
Rot. Bonds4

About trans-(1R,3R)-3-[(7S)-2-[(S)-(5-chloro-2-pyridinyl)-hydroxymethyl]-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)-(5-chloro-2-pyridinyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 155138205) has the molecular formula C26H29ClN4O5 and a molecular weight of 512.99 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(7S)-2-[(S)-(5-chloro-2-pyridinyl)-hydroxymethyl]-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)-(5-chloro-2-pyridinyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID155138205
Molecular FormulaC26H29ClN4O5
Molecular Weight512.99 g/mol
Exact Mass512.18
IUPAC Nametrans-(1R,3R)-3-[(7S)-2-[(S)-(5-chloro-2-pyridinyl)-hydroxymethyl]-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)c4ccc(Cl)cn4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C26H29ClN4O5/c1-14-6-8-18-20(30(14)26(35)36-2)10-11-21-22(18)29-24(23(32)19-9-7-16(27)13-28-19)31(21)17-5-3-4-15(12-17)25(33)34/h7,9-11,13-15,17,23,32H,3-6,8,12H2,1-2H3,(H,33,34)/t14-,15+,17+,23-/m0/s1
InChIKeyFTEKTWXFBITADQ-JOYOTFMFSA-N
XLogP4.89
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.99
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze trans-(1R,3R)-3-[(7S)-2-[(S)-(5-chloro-2-pyridinyl)-hydroxymethyl]-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)-(5-chloro-2-pyridinyl)-hydroxymethyl]-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)-(5-chloro-2-pyridinyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 155138205) is trans-(1R,3R)-3-[(7S)-2-[(S)-(5-chloro-2-pyridinyl)-hydroxymethyl]-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)-(5-chloro-2-pyridinyl)-hydroxymethyl]-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)-(5-chloro-2-pyridinyl)-hydroxymethyl]-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)c4ccc(Cl)cn4)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)-(5-chloro-2-pyridinyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is FTEKTWXFBITADQ-JOYOTFMFSA-N. The full InChI is InChI=1S/C26H29ClN4O5/c1-14-6-8-18-20(30(14)26(35)36-2)10-11-21-22(18)29-24(23(32)19-9-7-16(27)13-28-19)31(21)17-5-3-4-15(12-17)25(33)34/h7,9-11,13-15,17,23,32H,3-6,8,12H2,1-2H3,(H,33,34)/t14-,15+,17+,23-/m0/s1.
What are the key properties of trans-(1R,3R)-3-[(7S)-2-[(S)-(5-chloro-2-pyridinyl)-hydroxymethyl]-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)-(5-chloro-2-pyridinyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 512.99 g/mol, XLogP of 4.89, 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)-(5-chloro-2-pyridinyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155138205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).