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

C29H36N4O5 — CID 150432785

IUPACtrans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(5-propan-2-yloxy-3-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Cc4cncc(OC(C)C)c4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C29H36N4O5/c1-17(2)38-22-12-19(15-30-16-22)13-26-31-27-23-9-8-18(3)32(29(36)37-4)24(23)10-11-25(27)33(26)21-7-5-6-20(14-21)28(34)35/h10-12,15-18,20-21H,5-9,13-14H2,1-4H3,(H,34,35)/t18-,20+,21+/m0/s1
InChIKeyHKCZTAPABXUJSH-CEWLAPEOSA-N
MW520.63 g/mol
LogP5.53
Rot. Bonds6

About trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(5-propan-2-yloxy-3-pyridinyl)methyl]-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-[(5-propan-2-yloxy-3-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 150432785) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(5-propan-2-yloxy-3-pyridinyl)methyl]-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-[(5-propan-2-yloxy-3-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID150432785
Molecular FormulaC29H36N4O5
Molecular Weight520.63 g/mol
Exact Mass520.27
IUPAC Nametrans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(5-propan-2-yloxy-3-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Cc4cncc(OC(C)C)c4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C29H36N4O5/c1-17(2)38-22-12-19(15-30-16-22)13-26-31-27-23-9-8-18(3)32(29(36)37-4)24(23)10-11-25(27)33(26)21-7-5-6-20(14-21)28(34)35/h10-12,15-18,20-21H,5-9,13-14H2,1-4H3,(H,34,35)/t18-,20+,21+/m0/s1
InChIKeyHKCZTAPABXUJSH-CEWLAPEOSA-N
XLogP5.53
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(5-propan-2-yloxy-3-pyridinyl)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)-6-methoxycarbonyl-7-methyl-2-[(5-propan-2-yloxy-3-pyridinyl)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)-6-methoxycarbonyl-7-methyl-2-[(5-propan-2-yloxy-3-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 150432785) is trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(5-propan-2-yloxy-3-pyridinyl)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)-6-methoxycarbonyl-7-methyl-2-[(5-propan-2-yloxy-3-pyridinyl)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)-6-methoxycarbonyl-7-methyl-2-[(5-propan-2-yloxy-3-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(Cc4cncc(OC(C)C)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)-6-methoxycarbonyl-7-methyl-2-[(5-propan-2-yloxy-3-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is HKCZTAPABXUJSH-CEWLAPEOSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-17(2)38-22-12-19(15-30-16-22)13-26-31-27-23-9-8-18(3)32(29(36)37-4)24(23)10-11-25(27)33(26)21-7-5-6-20(14-21)28(34)35/h10-12,15-18,20-21H,5-9,13-14H2,1-4H3,(H,34,35)/t18-,20+,21+/m0/s1.
What are the key properties of trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(5-propan-2-yloxy-3-pyridinyl)methyl]-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-[(5-propan-2-yloxy-3-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 520.63 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(5-propan-2-yloxy-3-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 150432785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).