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

C29H32N4O6 — CID 155416106

IUPACtrans-(1R,3R)-3-[(7S)-2-[(S)-hydroxy-(2-methyl-1,3-benzoxazol-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)c4ccc5oc(C)nc5c4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C29H32N4O6/c1-15-7-9-20-22(32(15)29(37)38-3)10-11-23-25(20)31-27(33(23)19-6-4-5-18(13-19)28(35)36)26(34)17-8-12-24-21(14-17)30-16(2)39-24/h8,10-12,14-15,18-19,26,34H,4-7,9,13H2,1-3H3,(H,35,36)/t15-,18+,19+,26-/m0/s1
InChIKeyUCFSUNZUUXRHAH-KKFRHIHLSA-N
MW532.60 g/mol
LogP5.29
Rot. Bonds4

About trans-(1R,3R)-3-[(7S)-2-[(S)-hydroxy-(2-methyl-1,3-benzoxazol-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-(2-methyl-1,3-benzoxazol-5-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 155416106) has the molecular formula C29H32N4O6 and a molecular weight of 532.60 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(7S)-2-[(S)-hydroxy-(2-methyl-1,3-benzoxazol-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-(2-methyl-1,3-benzoxazol-5-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID155416106
Molecular FormulaC29H32N4O6
Molecular Weight532.60 g/mol
Exact Mass532.23
IUPAC Nametrans-(1R,3R)-3-[(7S)-2-[(S)-hydroxy-(2-methyl-1,3-benzoxazol-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)c4ccc5oc(C)nc5c4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C29H32N4O6/c1-15-7-9-20-22(32(15)29(37)38-3)10-11-23-25(20)31-27(33(23)19-6-4-5-18(13-19)28(35)36)26(34)17-8-12-24-21(14-17)30-16(2)39-24/h8,10-12,14-15,18-19,26,34H,4-7,9,13H2,1-3H3,(H,35,36)/t15-,18+,19+,26-/m0/s1
InChIKeyUCFSUNZUUXRHAH-KKFRHIHLSA-N
XLogP5.29
TPSA130.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze trans-(1R,3R)-3-[(7S)-2-[(S)-hydroxy-(2-methyl-1,3-benzoxazol-5-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 trans-(1R,3R)-3-[(7S)-2-[(S)-hydroxy-(2-methyl-1,3-benzoxazol-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-(2-methyl-1,3-benzoxazol-5-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 155416106) is trans-(1R,3R)-3-[(7S)-2-[(S)-hydroxy-(2-methyl-1,3-benzoxazol-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-(2-methyl-1,3-benzoxazol-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-(2-methyl-1,3-benzoxazol-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)c4ccc5oc(C)nc5c4)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-(2-methyl-1,3-benzoxazol-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 UCFSUNZUUXRHAH-KKFRHIHLSA-N. The full InChI is InChI=1S/C29H32N4O6/c1-15-7-9-20-22(32(15)29(37)38-3)10-11-23-25(20)31-27(33(23)19-6-4-5-18(13-19)28(35)36)26(34)17-8-12-24-21(14-17)30-16(2)39-24/h8,10-12,14-15,18-19,26,34H,4-7,9,13H2,1-3H3,(H,35,36)/t15-,18+,19+,26-/m0/s1.
What are the key properties of trans-(1R,3R)-3-[(7S)-2-[(S)-hydroxy-(2-methyl-1,3-benzoxazol-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-(2-methyl-1,3-benzoxazol-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 532.60 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[(7S)-2-[(S)-hydroxy-(2-methyl-1,3-benzoxazol-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 155416106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).