bis((1R)-4-methylcyclohex-3-ene-1-carbonyl chloride);(1R)-4-methylcyclohex-3-ene-1-carboxylic acid;methyl 3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-5-iodothiophene-2-carboxylate;methyl 3-[1,4-dioxaspiro[4.5]decan-8-yl-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-iodothiophene-2-carboxylate

C60H80Cl2I2N2O13S2 — CID 159819073

IUPACbis((1R)-4-methylcyclohex-3-ene-1-carbonyl chloride);(1R)-4-methylcyclohex-3-ene-1-carboxylic acid;methyl 3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-5-iodothiophene-2-carboxylate;methyl 3-[1,4-dioxaspiro[4.5]decan-8-yl-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-iodothiophene-2-carboxylate
SMILESCC1=CC[C@H](C(=O)Cl)CC1.CC1=CC[C@H](C(=O)Cl)CC1.CC1=CC[C@H](C(=O)O)CC1.COC(=O)c1sc(I)cc1N(C(=O)[C@H]1CC=C(C)CC1)C1CCC2(CC1)OCCO2.COC(=O)c1sc(I)cc1NC1CCC2(CC1)OCCO2
InChIInChI=1S/C22H28INO5S.C14H18INO4S.2C8H11ClO.C8H12O2/c1-14-3-5-15(6-4-14)20(25)24(17-13-18(23)30-19(17)21(26)27-2)16-7-9-22(10-8-16)28-11-12-29-22;1-18-13(17)12-10(8-11(15)21-12)16-9-2-4-14(5-3-9)19-6-7-20-14;3*1-6-2-4-7(5-3-6)8(9)10/h3,13,15-16H,4-12H2,1-2H3;8-9,16H,2-7H2,1H3;2*2,7H,3-5H2,1H3;2,7H,3-5H2,1H3,(H,9,10)/t15-;;3*7-/m0.000/s1
InChIKeyNLZNLEJCWQYDNR-JNPGFINQSA-N
MW1426.15 g/mol
LogP14.96
Rot. Bonds10

About bis((1R)-4-methylcyclohex-3-ene-1-carbonyl chloride);(1R)-4-methylcyclohex-3-ene-1-carboxylic acid;methyl 3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-5-iodothiophene-2-carboxylate;methyl 3-[1,4-dioxaspiro[4.5]decan-8-yl-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-iodothiophene-2-carboxylate

bis((1R)-4-methylcyclohex-3-ene-1-carbonyl chloride);(1R)-4-methylcyclohex-3-ene-1-carboxylic acid;methyl 3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-5-iodothiophene-2-carboxylate;methyl 3-[1,4-dioxaspiro[4.5]decan-8-yl-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-iodothiophene-2-carboxylate (PubChem CID 159819073) has the molecular formula C60H80Cl2I2N2O13S2 and a molecular weight of 1426.15 g/mol. Its IUPAC name is bis((1R)-4-methylcyclohex-3-ene-1-carbonyl chloride);(1R)-4-methylcyclohex-3-ene-1-carboxylic acid;methyl 3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-5-iodothiophene-2-carboxylate;methyl 3-[1,4-dioxaspiro[4.5]decan-8-yl-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-iodothiophene-2-carboxylate.

Molecular Properties

Compound Namebis((1R)-4-methylcyclohex-3-ene-1-carbonyl chloride);(1R)-4-methylcyclohex-3-ene-1-carboxylic acid;methyl 3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-5-iodothiophene-2-carboxylate;methyl 3-[1,4-dioxaspiro[4.5]decan-8-yl-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-iodothiophene-2-carboxylate
PubChem CID159819073
Molecular FormulaC60H80Cl2I2N2O13S2
Molecular Weight1426.15 g/mol
Exact Mass1424.26
IUPAC Namebis((1R)-4-methylcyclohex-3-ene-1-carbonyl chloride);(1R)-4-methylcyclohex-3-ene-1-carboxylic acid;methyl 3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-5-iodothiophene-2-carboxylate;methyl 3-[1,4-dioxaspiro[4.5]decan-8-yl-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-iodothiophene-2-carboxylate
SMILESCC1=CC[C@H](C(=O)Cl)CC1.CC1=CC[C@H](C(=O)Cl)CC1.CC1=CC[C@H](C(=O)O)CC1.COC(=O)c1sc(I)cc1N(C(=O)[C@H]1CC=C(C)CC1)C1CCC2(CC1)OCCO2.COC(=O)c1sc(I)cc1NC1CCC2(CC1)OCCO2
InChIInChI=1S/C22H28INO5S.C14H18INO4S.2C8H11ClO.C8H12O2/c1-14-3-5-15(6-4-14)20(25)24(17-13-18(23)30-19(17)21(26)27-2)16-7-9-22(10-8-16)28-11-12-29-22;1-18-13(17)12-10(8-11(15)21-12)16-9-2-4-14(5-3-9)19-6-7-20-14;3*1-6-2-4-7(5-3-6)8(9)10/h3,13,15-16H,4-12H2,1-2H3;8-9,16H,2-7H2,1H3;2*2,7H,3-5H2,1H3;2,7H,3-5H2,1H3,(H,9,10)/t15-;;3*7-/m0.000/s1
InChIKeyNLZNLEJCWQYDNR-JNPGFINQSA-N
XLogP14.96
TPSA193.30 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001426.15
LogP ≤ 514.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze bis((1R)-4-methylcyclohex-3-ene-1-carbonyl chloride);(1R)-4-methylcyclohex-3-ene-1-carboxylic acid;methyl 3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-5-iodothiophene-2-carboxylate;methyl 3-[1,4-dioxaspiro[4.5]decan-8-yl-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-iodothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-iodo-3-[[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-[(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]thiophene-2-carboxylate
CID 126699749
methyl 3-[cyclohexanecarbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-5-(3-methylbut-1-ynyl)thiophene-2-carboxylate
CID 123214015
5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic acid
CID 53259022
5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-(oxolan-3-yloxymethyl)cyclohexyl]-(4-methylcyclohex-3-ene-1-carbonyl)amino]thiophene-2-carboxylic acid
CID 75994528
lithium;methane;4-methylcyclohex-3-ene-1-carboxylic acid;methyl 4-methylcyclohex-3-ene-1-carboxylate;hydroxide
CID 167654030
3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-[(1S)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[4-(cyclopentyloxymethyl)-4-hydroxycyclohexyl]-(4-methylcyclohex-3-ene-1-carbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3R)-oxolan-3-yl]oxymethyl]cyclohexyl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]-[(1S)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic acid
CID 158746020
methyl 3-[(4-methylcyclohex-3-ene-1-carbonyl)-propan-2-ylamino]thiophene-2-carboxylate
CID 142679189
methyl 3-[(4-chloro-2-fluorobenzoyl)-(oxolan-3-yl)amino]-5-iodothiophene-2-carboxylate
CID 69164995
ethane;methyl 3-[cyclohexanecarbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-5-[4-[1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazol-3-yl]phenyl]thiophene-2-carboxylate;propane
CID 143623870
(1R)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-methyl-N-(1-oxaspiro[2.5]octan-6-yl)cyclohex-3-ene-1-carboxamide
CID 73292202
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[1,4-dioxaspiro[4.5]decan-8-yl(formyl)amino]thiophene-2-carboxylate
CID 144519114
methyl 5-methyl-3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]thiophene-2-carboxylate
CID 143623847

Frequently Asked Questions

What is the IUPAC name of bis((1R)-4-methylcyclohex-3-ene-1-carbonyl chloride);(1R)-4-methylcyclohex-3-ene-1-carboxylic acid;methyl 3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-5-iodothiophene-2-carboxylate;methyl 3-[1,4-dioxaspiro[4.5]decan-8-yl-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-iodothiophene-2-carboxylate?
The IUPAC name of bis((1R)-4-methylcyclohex-3-ene-1-carbonyl chloride);(1R)-4-methylcyclohex-3-ene-1-carboxylic acid;methyl 3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-5-iodothiophene-2-carboxylate;methyl 3-[1,4-dioxaspiro[4.5]decan-8-yl-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-iodothiophene-2-carboxylate (CID 159819073) is bis((1R)-4-methylcyclohex-3-ene-1-carbonyl chloride);(1R)-4-methylcyclohex-3-ene-1-carboxylic acid;methyl 3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-5-iodothiophene-2-carboxylate;methyl 3-[1,4-dioxaspiro[4.5]decan-8-yl-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-iodothiophene-2-carboxylate.
What is the SMILES notation for bis((1R)-4-methylcyclohex-3-ene-1-carbonyl chloride);(1R)-4-methylcyclohex-3-ene-1-carboxylic acid;methyl 3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-5-iodothiophene-2-carboxylate;methyl 3-[1,4-dioxaspiro[4.5]decan-8-yl-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-iodothiophene-2-carboxylate?
The canonical SMILES for bis((1R)-4-methylcyclohex-3-ene-1-carbonyl chloride);(1R)-4-methylcyclohex-3-ene-1-carboxylic acid;methyl 3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-5-iodothiophene-2-carboxylate;methyl 3-[1,4-dioxaspiro[4.5]decan-8-yl-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-iodothiophene-2-carboxylate is CC1=CC[C@H](C(=O)Cl)CC1.CC1=CC[C@H](C(=O)Cl)CC1.CC1=CC[C@H](C(=O)O)CC1.COC(=O)c1sc(I)cc1N(C(=O)[C@H]1CC=C(C)CC1)C1CCC2(CC1)OCCO2.COC(=O)c1sc(I)cc1NC1CCC2(CC1)OCCO2.
What is the InChIKey of bis((1R)-4-methylcyclohex-3-ene-1-carbonyl chloride);(1R)-4-methylcyclohex-3-ene-1-carboxylic acid;methyl 3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-5-iodothiophene-2-carboxylate;methyl 3-[1,4-dioxaspiro[4.5]decan-8-yl-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-iodothiophene-2-carboxylate?
The InChIKey is NLZNLEJCWQYDNR-JNPGFINQSA-N. The full InChI is InChI=1S/C22H28INO5S.C14H18INO4S.2C8H11ClO.C8H12O2/c1-14-3-5-15(6-4-14)20(25)24(17-13-18(23)30-19(17)21(26)27-2)16-7-9-22(10-8-16)28-11-12-29-22;1-18-13(17)12-10(8-11(15)21-12)16-9-2-4-14(5-3-9)19-6-7-20-14;3*1-6-2-4-7(5-3-6)8(9)10/h3,13,15-16H,4-12H2,1-2H3;8-9,16H,2-7H2,1H3;2*2,7H,3-5H2,1H3;2,7H,3-5H2,1H3,(H,9,10)/t15-;;3*7-/m0.000/s1.
What are the key properties of bis((1R)-4-methylcyclohex-3-ene-1-carbonyl chloride);(1R)-4-methylcyclohex-3-ene-1-carboxylic acid;methyl 3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-5-iodothiophene-2-carboxylate;methyl 3-[1,4-dioxaspiro[4.5]decan-8-yl-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-iodothiophene-2-carboxylate?
bis((1R)-4-methylcyclohex-3-ene-1-carbonyl chloride);(1R)-4-methylcyclohex-3-ene-1-carboxylic acid;methyl 3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-5-iodothiophene-2-carboxylate;methyl 3-[1,4-dioxaspiro[4.5]decan-8-yl-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-iodothiophene-2-carboxylate has a molecular weight of 1426.15 g/mol, XLogP of 14.96, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis((1R)-4-methylcyclohex-3-ene-1-carbonyl chloride);(1R)-4-methylcyclohex-3-ene-1-carboxylic acid;methyl 3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-5-iodothiophene-2-carboxylate;methyl 3-[1,4-dioxaspiro[4.5]decan-8-yl-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-iodothiophene-2-carboxylate is sourced from PubChem (CID 159819073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).