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

C28H31N5O5 — CID 155416161

IUPACtrans-(1R,3R)-3-[(7S)-2-[(S)-hydroxy(1H-indazol-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)c4ccc5[nH]ncc5c4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C28H31N5O5/c1-15-6-8-20-22(32(15)28(37)38-2)10-11-23-24(20)30-26(33(23)19-5-3-4-17(13-19)27(35)36)25(34)16-7-9-21-18(12-16)14-29-31-21/h7,9-12,14-15,17,19,25,34H,3-6,8,13H2,1-2H3,(H,29,31)(H,35,36)/t15-,17+,19+,25-/m0/s1
InChIKeyNJVMBNYLGJNKFJ-HYOFNTEASA-N
MW517.59 g/mol
LogP4.72
Rot. Bonds4

About trans-(1R,3R)-3-[(7S)-2-[(S)-hydroxy(1H-indazol-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(1H-indazol-5-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 155416161) has the molecular formula C28H31N5O5 and a molecular weight of 517.59 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(7S)-2-[(S)-hydroxy(1H-indazol-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(1H-indazol-5-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID155416161
Molecular FormulaC28H31N5O5
Molecular Weight517.59 g/mol
Exact Mass517.23
IUPAC Nametrans-(1R,3R)-3-[(7S)-2-[(S)-hydroxy(1H-indazol-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)c4ccc5[nH]ncc5c4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C28H31N5O5/c1-15-6-8-20-22(32(15)28(37)38-2)10-11-23-24(20)30-26(33(23)19-5-3-4-17(13-19)27(35)36)25(34)16-7-9-21-18(12-16)14-29-31-21/h7,9-12,14-15,17,19,25,34H,3-6,8,13H2,1-2H3,(H,29,31)(H,35,36)/t15-,17+,19+,25-/m0/s1
InChIKeyNJVMBNYLGJNKFJ-HYOFNTEASA-N
XLogP4.72
TPSA133.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 54.72
H-Bond Donors ≤ 53
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(1H-indazol-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(1H-indazol-5-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 155416161) is trans-(1R,3R)-3-[(7S)-2-[(S)-hydroxy(1H-indazol-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(1H-indazol-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(1H-indazol-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)c4ccc5[nH]ncc5c4)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(1H-indazol-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 NJVMBNYLGJNKFJ-HYOFNTEASA-N. The full InChI is InChI=1S/C28H31N5O5/c1-15-6-8-20-22(32(15)28(37)38-2)10-11-23-24(20)30-26(33(23)19-5-3-4-17(13-19)27(35)36)25(34)16-7-9-21-18(12-16)14-29-31-21/h7,9-12,14-15,17,19,25,34H,3-6,8,13H2,1-2H3,(H,29,31)(H,35,36)/t15-,17+,19+,25-/m0/s1.
What are the key properties of trans-(1R,3R)-3-[(7S)-2-[(S)-hydroxy(1H-indazol-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(1H-indazol-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 517.59 g/mol, XLogP of 4.72, 4 rotatable bonds, 3 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(1H-indazol-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 155416161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).