(E)-3-[4-chloro-2-methyl-3-[(3E)-2-methyl-4-(methylamino)penta-1,3-dien-3-yl]phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-ene-1,1-diol;4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;1-(4-propylpiperazin-1-yl)pentan-1-one

C58H75ClFN5O6 — CID 171792863

IUPAC(E)-3-[4-chloro-2-methyl-3-[(3E)-2-methyl-4-(methylamino)penta-1,3-dien-3-yl]phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-ene-1,1-diol;4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;1-(4-propylpiperazin-1-yl)pentan-1-one
SMILESC=C(C)/C(=C(/C)NC)c1c(Cl)ccc(/C(CCCOc2cccc3cc(F)ccc23)=C(\C)C(O)O)c1C.C=C1CCC(N2Cc3c(C)cccc3C2=O)C(=O)N1.CCCCC(=O)N1CCN(CCC)CC1
InChIInChI=1S/C31H35ClFNO3.C15H16N2O2.C12H24N2O/c1-18(2)29(21(5)34-6)30-19(3)25(14-15-27(30)32)24(20(4)31(35)36)10-8-16-37-28-11-7-9-22-17-23(33)12-13-26(22)28;1-9-4-3-5-11-12(9)8-17(15(11)19)13-7-6-10(2)16-14(13)18;1-3-5-6-12(15)14-10-8-13(7-4-2)9-11-14/h7,9,11-15,17,31,34-36H,1,8,10,16H2,2-6H3;3-5,13H,2,6-8H2,1H3,(H,16,18);3-11H2,1-2H3/b24-20+,29-21+;;
InChIKeyIBRNHKFQHNSITM-BNZLKZPBSA-N
MW992.72 g/mol
LogP10.88
Rot. Bonds16

About (E)-3-[4-chloro-2-methyl-3-[(3E)-2-methyl-4-(methylamino)penta-1,3-dien-3-yl]phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-ene-1,1-diol;4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;1-(4-propylpiperazin-1-yl)pentan-1-one

(E)-3-[4-chloro-2-methyl-3-[(3E)-2-methyl-4-(methylamino)penta-1,3-dien-3-yl]phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-ene-1,1-diol;4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;1-(4-propylpiperazin-1-yl)pentan-1-one (PubChem CID 171792863) has the molecular formula C58H75ClFN5O6 and a molecular weight of 992.72 g/mol. Its IUPAC name is (E)-3-[4-chloro-2-methyl-3-[(3E)-2-methyl-4-(methylamino)penta-1,3-dien-3-yl]phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-ene-1,1-diol;4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;1-(4-propylpiperazin-1-yl)pentan-1-one.

Molecular Properties

Compound Name(E)-3-[4-chloro-2-methyl-3-[(3E)-2-methyl-4-(methylamino)penta-1,3-dien-3-yl]phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-ene-1,1-diol;4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;1-(4-propylpiperazin-1-yl)pentan-1-one
PubChem CID171792863
Molecular FormulaC58H75ClFN5O6
Molecular Weight992.72 g/mol
Exact Mass991.54
IUPAC Name(E)-3-[4-chloro-2-methyl-3-[(3E)-2-methyl-4-(methylamino)penta-1,3-dien-3-yl]phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-ene-1,1-diol;4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;1-(4-propylpiperazin-1-yl)pentan-1-one
SMILESC=C(C)/C(=C(/C)NC)c1c(Cl)ccc(/C(CCCOc2cccc3cc(F)ccc23)=C(\C)C(O)O)c1C.C=C1CCC(N2Cc3c(C)cccc3C2=O)C(=O)N1.CCCCC(=O)N1CCN(CCC)CC1
InChIInChI=1S/C31H35ClFNO3.C15H16N2O2.C12H24N2O/c1-18(2)29(21(5)34-6)30-19(3)25(14-15-27(30)32)24(20(4)31(35)36)10-8-16-37-28-11-7-9-22-17-23(33)12-13-26(22)28;1-9-4-3-5-11-12(9)8-17(15(11)19)13-7-6-10(2)16-14(13)18;1-3-5-6-12(15)14-10-8-13(7-4-2)9-11-14/h7,9,11-15,17,31,34-36H,1,8,10,16H2,2-6H3;3-5,13H,2,6-8H2,1H3,(H,16,18);3-11H2,1-2H3/b24-20+,29-21+;;
InChIKeyIBRNHKFQHNSITM-BNZLKZPBSA-N
XLogP10.88
TPSA134.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.72
LogP ≤ 510.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (E)-3-[4-chloro-2-methyl-3-[(3E)-2-methyl-4-(methylamino)penta-1,3-dien-3-yl]phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-ene-1,1-diol;4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;1-(4-propylpiperazin-1-yl)pentan-1-one with MolForge

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Related Compounds

6-chloro-1-[2-[4-[(2S)-2-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propanoyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
CID 166152661
6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-methoxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
CID 171788688
6-methylidene-3-[3-methylidene-7-[2-oxo-2-(4-propylpiperazin-1-yl)ethoxy]-1H-isoindol-2-yl]piperidin-2-one
CID 171792875
3-(4-methylpiperazin-1-yl)propyl 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
CID 171789099
2,2-dimethylpropanoyloxymethyl 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
CID 171789056
6-chloro-1-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethoxy]propyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
CID 166151985
methoxymethyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2H-pyridin-5-yl)phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate;1-methoxy-3-methylpentane;3-methylhexane;2-[[1-methylidene-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-4-yl]oxy]-N,N-dipropylacetamide;propanal
CID 171792907
4-[(Z)-2-(butan-2-ylideneamino)-3-(3-chloro-4-methylanilino)prop-2-enoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 166794920
tert-butyl 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
CID 166151711
N-[3-[6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetamide
CID 166152253
butane;2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N,N-dipropylacetamide;ethane;3-methyloctane;propane;propyl 6-chloro-7-[(4Z)-2,4-dimethylhepta-2,4-dien-3-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylpentyl)indole-2-carboxylate
CID 171788941
4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile
CID 153339731

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-2-methyl-3-[(3E)-2-methyl-4-(methylamino)penta-1,3-dien-3-yl]phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-ene-1,1-diol;4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;1-(4-propylpiperazin-1-yl)pentan-1-one?
The IUPAC name of (E)-3-[4-chloro-2-methyl-3-[(3E)-2-methyl-4-(methylamino)penta-1,3-dien-3-yl]phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-ene-1,1-diol;4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;1-(4-propylpiperazin-1-yl)pentan-1-one (CID 171792863) is (E)-3-[4-chloro-2-methyl-3-[(3E)-2-methyl-4-(methylamino)penta-1,3-dien-3-yl]phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-ene-1,1-diol;4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;1-(4-propylpiperazin-1-yl)pentan-1-one.
What is the SMILES notation for (E)-3-[4-chloro-2-methyl-3-[(3E)-2-methyl-4-(methylamino)penta-1,3-dien-3-yl]phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-ene-1,1-diol;4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;1-(4-propylpiperazin-1-yl)pentan-1-one?
The canonical SMILES for (E)-3-[4-chloro-2-methyl-3-[(3E)-2-methyl-4-(methylamino)penta-1,3-dien-3-yl]phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-ene-1,1-diol;4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;1-(4-propylpiperazin-1-yl)pentan-1-one is C=C(C)/C(=C(/C)NC)c1c(Cl)ccc(/C(CCCOc2cccc3cc(F)ccc23)=C(\C)C(O)O)c1C.C=C1CCC(N2Cc3c(C)cccc3C2=O)C(=O)N1.CCCCC(=O)N1CCN(CCC)CC1.
What is the InChIKey of (E)-3-[4-chloro-2-methyl-3-[(3E)-2-methyl-4-(methylamino)penta-1,3-dien-3-yl]phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-ene-1,1-diol;4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;1-(4-propylpiperazin-1-yl)pentan-1-one?
The InChIKey is IBRNHKFQHNSITM-BNZLKZPBSA-N. The full InChI is InChI=1S/C31H35ClFNO3.C15H16N2O2.C12H24N2O/c1-18(2)29(21(5)34-6)30-19(3)25(14-15-27(30)32)24(20(4)31(35)36)10-8-16-37-28-11-7-9-22-17-23(33)12-13-26(22)28;1-9-4-3-5-11-12(9)8-17(15(11)19)13-7-6-10(2)16-14(13)18;1-3-5-6-12(15)14-10-8-13(7-4-2)9-11-14/h7,9,11-15,17,31,34-36H,1,8,10,16H2,2-6H3;3-5,13H,2,6-8H2,1H3,(H,16,18);3-11H2,1-2H3/b24-20+,29-21+;;.
What are the key properties of (E)-3-[4-chloro-2-methyl-3-[(3E)-2-methyl-4-(methylamino)penta-1,3-dien-3-yl]phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-ene-1,1-diol;4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;1-(4-propylpiperazin-1-yl)pentan-1-one?
(E)-3-[4-chloro-2-methyl-3-[(3E)-2-methyl-4-(methylamino)penta-1,3-dien-3-yl]phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-ene-1,1-diol;4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;1-(4-propylpiperazin-1-yl)pentan-1-one has a molecular weight of 992.72 g/mol, XLogP of 10.88, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-2-methyl-3-[(3E)-2-methyl-4-(methylamino)penta-1,3-dien-3-yl]phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-ene-1,1-diol;4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;1-(4-propylpiperazin-1-yl)pentan-1-one is sourced from PubChem (CID 171792863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).