trans-(1S,3S)-3-[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]pyridazin-3-yl]oxycyclohexane-1-carboxylic acid

C23H30N4O6 — CID 166625357

IUPACtrans-(1S,3S)-3-[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]pyridazin-3-yl]oxycyclohexane-1-carboxylic acid
SMILESCc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)nn2)c1COC(=O)N(C)C1CCCC1
InChIInChI=1S/C23H30N4O6/c1-14-18(13-31-23(30)27(2)16-7-3-4-8-16)21(33-26-14)19-10-11-20(25-24-19)32-17-9-5-6-15(12-17)22(28)29/h10-11,15-17H,3-9,12-13H2,1-2H3,(H,28,29)/t15-,17-/m0/s1
InChIKeyBFGBNKKSGPOOBU-RDJZCZTQSA-N
MW458.52 g/mol
LogP3.97
Rot. Bonds7

About trans-(1S,3S)-3-[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]pyridazin-3-yl]oxycyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]pyridazin-3-yl]oxycyclohexane-1-carboxylic acid (PubChem CID 166625357) has the molecular formula C23H30N4O6 and a molecular weight of 458.52 g/mol. Its IUPAC name is trans-(1S,3S)-3-[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]pyridazin-3-yl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]pyridazin-3-yl]oxycyclohexane-1-carboxylic acid
PubChem CID166625357
Molecular FormulaC23H30N4O6
Molecular Weight458.52 g/mol
Exact Mass458.22
IUPAC Nametrans-(1S,3S)-3-[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]pyridazin-3-yl]oxycyclohexane-1-carboxylic acid
SMILESCc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)nn2)c1COC(=O)N(C)C1CCCC1
InChIInChI=1S/C23H30N4O6/c1-14-18(13-31-23(30)27(2)16-7-3-4-8-16)21(33-26-14)19-10-11-20(25-24-19)32-17-9-5-6-15(12-17)22(28)29/h10-11,15-17H,3-9,12-13H2,1-2H3,(H,28,29)/t15-,17-/m0/s1
InChIKeyBFGBNKKSGPOOBU-RDJZCZTQSA-N
XLogP3.97
TPSA127.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

trans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 146814403
trans-(1R,3R)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 166627790
6-[3-(4-Fluoro-phenyl)-5-methyl-isoxazol-4-ylmethoxy]-pyridazine-3-carboxylic acid ethyl ester
CID 42630252
6-[3-(3-Fluoro-phenyl)-5-methyl-isoxazol-4-ylmethoxy]-pyridazine-3-carboxylic acid ethyl ester
CID 42630253
6-[[3-(3-Fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]pyridazine-3-carboxylic acid
CID 68442159
6-[[3-(4-Fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]pyridazine-3-carboxylic acid
CID 68443324
3-[4-[4-[[Cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylic acid
CID 155165473
trans-(1R,3R)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid
CID 155180605
trans-(1S,3R)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylic acid
CID 155180698
trans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid
CID 163514917
trans-(1S,3S)-3-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 166992256
cis-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylic acid
CID 167131316

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]pyridazin-3-yl]oxycyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]pyridazin-3-yl]oxycyclohexane-1-carboxylic acid (CID 166625357) is trans-(1S,3S)-3-[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]pyridazin-3-yl]oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]pyridazin-3-yl]oxycyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]pyridazin-3-yl]oxycyclohexane-1-carboxylic acid is Cc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)nn2)c1COC(=O)N(C)C1CCCC1.
What is the InChIKey of trans-(1S,3S)-3-[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]pyridazin-3-yl]oxycyclohexane-1-carboxylic acid?
The InChIKey is BFGBNKKSGPOOBU-RDJZCZTQSA-N. The full InChI is InChI=1S/C23H30N4O6/c1-14-18(13-31-23(30)27(2)16-7-3-4-8-16)21(33-26-14)19-10-11-20(25-24-19)32-17-9-5-6-15(12-17)22(28)29/h10-11,15-17H,3-9,12-13H2,1-2H3,(H,28,29)/t15-,17-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]pyridazin-3-yl]oxycyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]pyridazin-3-yl]oxycyclohexane-1-carboxylic acid has a molecular weight of 458.52 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]pyridazin-3-yl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 166625357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).