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

C27H29N5O6 — CID 154593619

IUPAC3-[(7S)-2-[hydroxy([1,3]oxazolo[5,4-c]pyridin-6-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(O)c4cc5ncoc5cn4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C27H29N5O6/c1-14-6-7-17-20(31(14)27(36)37-2)8-9-21-23(17)30-25(32(21)16-5-3-4-15(10-16)26(34)35)24(33)19-11-18-22(12-28-19)38-13-29-18/h8-9,11-16,24,33H,3-7,10H2,1-2H3,(H,34,35)/t14-,15?,16?,24?/m0/s1
InChIKeyCRFKDPLPAGNYNW-XNUMXTBOSA-N
MW519.56 g/mol
LogP4.38
Rot. Bonds4

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

3-[(7S)-2-[hydroxy([1,3]oxazolo[5,4-c]pyridin-6-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 154593619) has the molecular formula C27H29N5O6 and a molecular weight of 519.56 g/mol. Its IUPAC name is 3-[(7S)-2-[hydroxy([1,3]oxazolo[5,4-c]pyridin-6-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(7S)-2-[hydroxy([1,3]oxazolo[5,4-c]pyridin-6-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID154593619
Molecular FormulaC27H29N5O6
Molecular Weight519.56 g/mol
Exact Mass519.21
IUPAC Name3-[(7S)-2-[hydroxy([1,3]oxazolo[5,4-c]pyridin-6-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(O)c4cc5ncoc5cn4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C27H29N5O6/c1-14-6-7-17-20(31(14)27(36)37-2)8-9-21-23(17)30-25(32(21)16-5-3-4-15(10-16)26(34)35)24(33)19-11-18-22(12-28-19)38-13-29-18/h8-9,11-16,24,33H,3-7,10H2,1-2H3,(H,34,35)/t14-,15?,16?,24?/m0/s1
InChIKeyCRFKDPLPAGNYNW-XNUMXTBOSA-N
XLogP4.38
TPSA143.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[(7S)-2-[hydroxy([1,3]oxazolo[5,4-c]pyridin-6-yl)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 3-[(7S)-2-[hydroxy([1,3]oxazolo[5,4-c]pyridin-6-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 3-[(7S)-2-[hydroxy([1,3]oxazolo[5,4-c]pyridin-6-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 154593619) is 3-[(7S)-2-[hydroxy([1,3]oxazolo[5,4-c]pyridin-6-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 3-[(7S)-2-[hydroxy([1,3]oxazolo[5,4-c]pyridin-6-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 3-[(7S)-2-[hydroxy([1,3]oxazolo[5,4-c]pyridin-6-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(O)c4cc5ncoc5cn4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C.
What is the InChIKey of 3-[(7S)-2-[hydroxy([1,3]oxazolo[5,4-c]pyridin-6-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is CRFKDPLPAGNYNW-XNUMXTBOSA-N. The full InChI is InChI=1S/C27H29N5O6/c1-14-6-7-17-20(31(14)27(36)37-2)8-9-21-23(17)30-25(32(21)16-5-3-4-15(10-16)26(34)35)24(33)19-11-18-22(12-28-19)38-13-29-18/h8-9,11-16,24,33H,3-7,10H2,1-2H3,(H,34,35)/t14-,15?,16?,24?/m0/s1.
What are the key properties of 3-[(7S)-2-[hydroxy([1,3]oxazolo[5,4-c]pyridin-6-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
3-[(7S)-2-[hydroxy([1,3]oxazolo[5,4-c]pyridin-6-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 519.56 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-2-[hydroxy([1,3]oxazolo[5,4-c]pyridin-6-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 154593619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).