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

C27H30N6O4 — CID 154593615

IUPACtrans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(5H-pyrrolo[2,3-b]pyrazin-3-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Cc4cnc5cc[nH]c5n4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C27H30N6O4/c1-15-6-7-19-21(32(15)27(36)37-2)8-9-22-24(19)31-23(13-17-14-29-20-10-11-28-25(20)30-17)33(22)18-5-3-4-16(12-18)26(34)35/h8-11,14-16,18H,3-7,12-13H2,1-2H3,(H,28,30)(H,34,35)/t15-,16+,18+/m0/s1
InChIKeyJWJIGFXXYFALTP-LZLYRXPVSA-N
MW502.58 g/mol
LogP4.62
Rot. Bonds4

About trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(5H-pyrrolo[2,3-b]pyrazin-3-ylmethyl)-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-(5H-pyrrolo[2,3-b]pyrazin-3-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 154593615) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(5H-pyrrolo[2,3-b]pyrazin-3-ylmethyl)-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-(5H-pyrrolo[2,3-b]pyrazin-3-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID154593615
Molecular FormulaC27H30N6O4
Molecular Weight502.58 g/mol
Exact Mass502.23
IUPAC Nametrans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(5H-pyrrolo[2,3-b]pyrazin-3-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Cc4cnc5cc[nH]c5n4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C27H30N6O4/c1-15-6-7-19-21(32(15)27(36)37-2)8-9-22-24(19)31-23(13-17-14-29-20-10-11-28-25(20)30-17)33(22)18-5-3-4-16(12-18)26(34)35/h8-11,14-16,18H,3-7,12-13H2,1-2H3,(H,28,30)(H,34,35)/t15-,16+,18+/m0/s1
InChIKeyJWJIGFXXYFALTP-LZLYRXPVSA-N
XLogP4.62
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 54.62
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)-6-methoxycarbonyl-7-methyl-2-(5H-pyrrolo[2,3-b]pyrazin-3-ylmethyl)-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-(5H-pyrrolo[2,3-b]pyrazin-3-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 154593615) is trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(5H-pyrrolo[2,3-b]pyrazin-3-ylmethyl)-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-(5H-pyrrolo[2,3-b]pyrazin-3-ylmethyl)-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-(5H-pyrrolo[2,3-b]pyrazin-3-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(Cc4cnc5cc[nH]c5n4)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-(5H-pyrrolo[2,3-b]pyrazin-3-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is JWJIGFXXYFALTP-LZLYRXPVSA-N. The full InChI is InChI=1S/C27H30N6O4/c1-15-6-7-19-21(32(15)27(36)37-2)8-9-22-24(19)31-23(13-17-14-29-20-10-11-28-25(20)30-17)33(22)18-5-3-4-16(12-18)26(34)35/h8-11,14-16,18H,3-7,12-13H2,1-2H3,(H,28,30)(H,34,35)/t15-,16+,18+/m0/s1.
What are the key properties of trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(5H-pyrrolo[2,3-b]pyrazin-3-ylmethyl)-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-(5H-pyrrolo[2,3-b]pyrazin-3-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 502.58 g/mol, XLogP of 4.62, 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)-6-methoxycarbonyl-7-methyl-2-(5H-pyrrolo[2,3-b]pyrazin-3-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 154593615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).