1-[2-[[3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid

C30H34ClF2N3O4 — CID 118898078

IUPAC1-[2-[[3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
SMILESCCOc1c(CN2CC3(CC(N4CCC(C)(C(=O)O)CC4)=NO3)C2)cc(C2CC2)c(-c2ccc(F)cc2F)c1Cl
InChIInChI=1S/C30H34ClF2N3O4/c1-3-39-27-19(12-22(18-4-5-18)25(26(27)31)21-7-6-20(32)13-23(21)33)15-35-16-30(17-35)14-24(34-40-30)36-10-8-29(2,9-11-36)28(37)38/h6-7,12-13,18H,3-5,8-11,14-17H2,1-2H3,(H,37,38)
InChIKeyNYGKODNDSOCNMM-UHFFFAOYSA-N
MW574.07 g/mol
LogP6.04
Rot. Bonds7

About 1-[2-[[3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid

1-[2-[[3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 118898078) has the molecular formula C30H34ClF2N3O4 and a molecular weight of 574.07 g/mol. Its IUPAC name is 1-[2-[[3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
PubChem CID118898078
Molecular FormulaC30H34ClF2N3O4
Molecular Weight574.07 g/mol
Exact Mass573.22
IUPAC Name1-[2-[[3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
SMILESCCOc1c(CN2CC3(CC(N4CCC(C)(C(=O)O)CC4)=NO3)C2)cc(C2CC2)c(-c2ccc(F)cc2F)c1Cl
InChIInChI=1S/C30H34ClF2N3O4/c1-3-39-27-19(12-22(18-4-5-18)25(26(27)31)21-7-6-20(32)13-23(21)33)15-35-16-30(17-35)14-24(34-40-30)36-10-8-29(2,9-11-36)28(37)38/h6-7,12-13,18H,3-5,8-11,14-17H2,1-2H3,(H,37,38)
InChIKeyNYGKODNDSOCNMM-UHFFFAOYSA-N
XLogP6.04
TPSA74.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.07
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-[[3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

8-[2-[[3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-methoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylbicyclo[5.1.0]oct-1(7)-ene-4-carboxylic acid
CID 129143323
ethyl 1-[2-[(3-chloro-4,5-dicyclopropyl-2-ethoxyphenyl)methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
CID 118897783
1-[2-[(3-cyclopropyl-5-ethoxy-4-phenylphenyl)methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
CID 118897616
ethyl 1-[2-[[5-cyclopropyl-4-(2,6-difluorophenyl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
CID 118897871
1-[2-[[4-(3,4-difluorophenyl)-3,5-diethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
CID 118897879
ethyl 1-[2-[[2-cyclopropyl-5-ethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
CID 118898146
ethyl 1-[2-[[3-cyclopropyl-4-(3,4-difluorophenyl)-5-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
CID 118898166
1-[2-[[3,5-diethoxy-4-(4-methoxyphenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
CID 118897605
ethyl 1-[2-[[5-cyclopropyl-4-(3,4-difluorophenyl)-2-methoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
CID 118897978
ethyl 1-[2-[[5-cyclopropyl-2-ethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate
CID 118897976
1-[2-[[3,5-diethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
CID 118897711
1-[2-[(2-cyclopropyl-7-ethoxy-1-benzofuran-5-yl)methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
CID 118897587

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[[3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid (CID 118898078) is 1-[2-[[3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[[3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid is CCOc1c(CN2CC3(CC(N4CCC(C)(C(=O)O)CC4)=NO3)C2)cc(C2CC2)c(-c2ccc(F)cc2F)c1Cl.
What is the InChIKey of 1-[2-[[3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid?
The InChIKey is NYGKODNDSOCNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClF2N3O4/c1-3-39-27-19(12-22(18-4-5-18)25(26(27)31)21-7-6-20(32)13-23(21)33)15-35-16-30(17-35)14-24(34-40-30)36-10-8-29(2,9-11-36)28(37)38/h6-7,12-13,18H,3-5,8-11,14-17H2,1-2H3,(H,37,38).
What are the key properties of 1-[2-[[3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid?
1-[2-[[3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 574.07 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 118898078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).