(E)-N-[2-[2-(cyclohexylmethoxy)-4,6-dihydroxy-3-methylbenzoyl]-1,3-dihydroisoindol-4-yl]-4-pyrrolidin-1-ylbut-2-enamide

C31H39N3O5 — CID 168899379

IUPAC(E)-N-[2-[2-(cyclohexylmethoxy)-4,6-dihydroxy-3-methylbenzoyl]-1,3-dihydroisoindol-4-yl]-4-pyrrolidin-1-ylbut-2-enamide
SMILESCc1c(O)cc(O)c(C(=O)N2Cc3cccc(NC(=O)/C=C/CN4CCCC4)c3C2)c1OCC1CCCCC1
InChIInChI=1S/C31H39N3O5/c1-21-26(35)17-27(36)29(30(21)39-20-22-9-3-2-4-10-22)31(38)34-18-23-11-7-12-25(24(23)19-34)32-28(37)13-8-16-33-14-5-6-15-33/h7-8,11-13,17,22,35-36H,2-6,9-10,14-16,18-20H2,1H3,(H,32,37)/b13-8+
InChIKeyHGLWLNPDTMIPSB-MDWZMJQESA-N
MW533.67 g/mol
LogP5.11
Rot. Bonds8

About (E)-N-[2-[2-(cyclohexylmethoxy)-4,6-dihydroxy-3-methylbenzoyl]-1,3-dihydroisoindol-4-yl]-4-pyrrolidin-1-ylbut-2-enamide

(E)-N-[2-[2-(cyclohexylmethoxy)-4,6-dihydroxy-3-methylbenzoyl]-1,3-dihydroisoindol-4-yl]-4-pyrrolidin-1-ylbut-2-enamide (PubChem CID 168899379) has the molecular formula C31H39N3O5 and a molecular weight of 533.67 g/mol. Its IUPAC name is (E)-N-[2-[2-(cyclohexylmethoxy)-4,6-dihydroxy-3-methylbenzoyl]-1,3-dihydroisoindol-4-yl]-4-pyrrolidin-1-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[2-(cyclohexylmethoxy)-4,6-dihydroxy-3-methylbenzoyl]-1,3-dihydroisoindol-4-yl]-4-pyrrolidin-1-ylbut-2-enamide
PubChem CID168899379
Molecular FormulaC31H39N3O5
Molecular Weight533.67 g/mol
Exact Mass533.29
IUPAC Name(E)-N-[2-[2-(cyclohexylmethoxy)-4,6-dihydroxy-3-methylbenzoyl]-1,3-dihydroisoindol-4-yl]-4-pyrrolidin-1-ylbut-2-enamide
SMILESCc1c(O)cc(O)c(C(=O)N2Cc3cccc(NC(=O)/C=C/CN4CCCC4)c3C2)c1OCC1CCCCC1
InChIInChI=1S/C31H39N3O5/c1-21-26(35)17-27(36)29(30(21)39-20-22-9-3-2-4-10-22)31(38)34-18-23-11-7-12-25(24(23)19-34)32-28(37)13-8-16-33-14-5-6-15-33/h7-8,11-13,17,22,35-36H,2-6,9-10,14-16,18-20H2,1H3,(H,32,37)/b13-8+
InChIKeyHGLWLNPDTMIPSB-MDWZMJQESA-N
XLogP5.11
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(dimethylamino)-N-[2-(2-ethoxy-4,6-dihydroxy-3-methylbenzoyl)-1,3-dihydroisoindol-4-yl]but-2-enamide
CID 168899341
(3-chloro-4,6-dihydroxy-2-methylphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone
CID 172613755
[2-(cyclopropylmethoxy)-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone
CID 166486034
(E)-N-[2-[2,4-dihydroxy-5-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide
CID 172614193
[3-(cyclohexylmethoxy)-2-methyl-5-(4-methylphenyl)sulfonyloxy-4-(4-nitro-1,3-dihydroisoindole-2-carbonyl)phenyl] 4-methylbenzenesulfonate
CID 168899407
[4-(cyclohexylamino)-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
CID 58245989
[3-(cyclopentylmethoxy)phenyl]-piperidin-1-ylmethanone
CID 126671401
5-acetamido-N-(cyclopentylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 47065964
2-(cyclopropylmethoxy)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 51080949
4-(cyclohexylmethoxy)-3,5-dimethylbenzoic acid
CID 43117999
[2-[(4-fluorophenyl)methoxy]-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone
CID 166486168
(2-chloro-4,6-dihydroperoxyphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone
CID 172614136

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2-(cyclohexylmethoxy)-4,6-dihydroxy-3-methylbenzoyl]-1,3-dihydroisoindol-4-yl]-4-pyrrolidin-1-ylbut-2-enamide?
The IUPAC name of (E)-N-[2-[2-(cyclohexylmethoxy)-4,6-dihydroxy-3-methylbenzoyl]-1,3-dihydroisoindol-4-yl]-4-pyrrolidin-1-ylbut-2-enamide (CID 168899379) is (E)-N-[2-[2-(cyclohexylmethoxy)-4,6-dihydroxy-3-methylbenzoyl]-1,3-dihydroisoindol-4-yl]-4-pyrrolidin-1-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[2-[2-(cyclohexylmethoxy)-4,6-dihydroxy-3-methylbenzoyl]-1,3-dihydroisoindol-4-yl]-4-pyrrolidin-1-ylbut-2-enamide?
The canonical SMILES for (E)-N-[2-[2-(cyclohexylmethoxy)-4,6-dihydroxy-3-methylbenzoyl]-1,3-dihydroisoindol-4-yl]-4-pyrrolidin-1-ylbut-2-enamide is Cc1c(O)cc(O)c(C(=O)N2Cc3cccc(NC(=O)/C=C/CN4CCCC4)c3C2)c1OCC1CCCCC1.
What is the InChIKey of (E)-N-[2-[2-(cyclohexylmethoxy)-4,6-dihydroxy-3-methylbenzoyl]-1,3-dihydroisoindol-4-yl]-4-pyrrolidin-1-ylbut-2-enamide?
The InChIKey is HGLWLNPDTMIPSB-MDWZMJQESA-N. The full InChI is InChI=1S/C31H39N3O5/c1-21-26(35)17-27(36)29(30(21)39-20-22-9-3-2-4-10-22)31(38)34-18-23-11-7-12-25(24(23)19-34)32-28(37)13-8-16-33-14-5-6-15-33/h7-8,11-13,17,22,35-36H,2-6,9-10,14-16,18-20H2,1H3,(H,32,37)/b13-8+.
What are the key properties of (E)-N-[2-[2-(cyclohexylmethoxy)-4,6-dihydroxy-3-methylbenzoyl]-1,3-dihydroisoindol-4-yl]-4-pyrrolidin-1-ylbut-2-enamide?
(E)-N-[2-[2-(cyclohexylmethoxy)-4,6-dihydroxy-3-methylbenzoyl]-1,3-dihydroisoindol-4-yl]-4-pyrrolidin-1-ylbut-2-enamide has a molecular weight of 533.67 g/mol, XLogP of 5.11, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[2-(cyclohexylmethoxy)-4,6-dihydroxy-3-methylbenzoyl]-1,3-dihydroisoindol-4-yl]-4-pyrrolidin-1-ylbut-2-enamide is sourced from PubChem (CID 168899379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).