cyclopentyl 2-[[2-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]methylamino]-4-methylpentanoate

C44H50N2O5 — CID 123657596

IUPACcyclopentyl 2-[[2-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]methylamino]-4-methylpentanoate
SMILESC=C(C)c1cc(C(=O)N2Cc3ccc(CNC(CC(C)C)C(=O)OC4CCCC4)cc3C2)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C44H50N2O5/c1-30(2)21-40(44(48)51-37-17-11-12-18-37)45-25-34-19-20-35-26-46(27-36(35)22-34)43(47)39-23-38(31(3)4)41(49-28-32-13-7-5-8-14-32)24-42(39)50-29-33-15-9-6-10-16-33/h5-10,13-16,19-20,22-24,30,37,40,45H,3,11-12,17-18,21,25-29H2,1-2,4H3
InChIKeyQVARPHRNELDZAV-UHFFFAOYSA-N
MW686.89 g/mol
LogP9.02
Rot. Bonds15

About cyclopentyl 2-[[2-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]methylamino]-4-methylpentanoate

cyclopentyl 2-[[2-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]methylamino]-4-methylpentanoate (PubChem CID 123657596) has the molecular formula C44H50N2O5 and a molecular weight of 686.89 g/mol. Its IUPAC name is cyclopentyl 2-[[2-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]methylamino]-4-methylpentanoate.

Molecular Properties

Compound Namecyclopentyl 2-[[2-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]methylamino]-4-methylpentanoate
PubChem CID123657596
Molecular FormulaC44H50N2O5
Molecular Weight686.89 g/mol
Exact Mass686.37
IUPAC Namecyclopentyl 2-[[2-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]methylamino]-4-methylpentanoate
SMILESC=C(C)c1cc(C(=O)N2Cc3ccc(CNC(CC(C)C)C(=O)OC4CCCC4)cc3C2)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C44H50N2O5/c1-30(2)21-40(44(48)51-37-17-11-12-18-37)45-25-34-19-20-35-26-46(27-36(35)22-34)43(47)39-23-38(31(3)4)41(49-28-32-13-7-5-8-14-32)24-42(39)50-29-33-15-9-6-10-16-33/h5-10,13-16,19-20,22-24,30,37,40,45H,3,11-12,17-18,21,25-29H2,1-2,4H3
InChIKeyQVARPHRNELDZAV-UHFFFAOYSA-N
XLogP9.02
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.89
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopentyl 2-[2-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]-2-[(Z)-2-methylidenepent-3-enyl]hydrazinyl]-4-methylpentanoate
CID 163624353
[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone
CID 46915921
cyclopentyl (2S)-2-[[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)piperidin-4-yl]methylamino]-4-methylpentanoate;cyclopentyl (2S)-4-methyl-2-[[1-(2-methyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzoyl)piperidin-4-yl]methylamino]pentanoate;1-(2-methyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzoyl)piperidine-4-carbaldehyde
CID 160713423
[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-[4-(hydroxymethyl)piperidin-4-yl]-1,3-dihydroisoindol-2-yl]methanone
CID 90997063
cyclopentyl (2R)-2-[[1-(2,4-dihydroxy-5-prop-1-en-2-ylbenzoyl)piperidin-4-yl]methyl]-4-methylpentanoate;cyclopentyl (2R)-4-methyl-2-[[1-(2-methyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzoyl)piperidin-4-yl]methyl]pentanoate;2-methyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzoic acid
CID 161027233
cyclopentyl 4-methyl-2-[(4-methylphenyl)methylamino]pentanoate
CID 90908653
methyl 2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindole-5-carboxylate
CID 46914878
[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[4-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone
CID 46915346
2-[1-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]piperidin-4-yl]acetaldehyde
CID 86686420
2-[4-[[4-[[2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid
CID 178031044
[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-(5-nitro-1,3-dihydroisoindol-2-yl)methanone
CID 66672501
[2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 46914879

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-[[2-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]methylamino]-4-methylpentanoate?
The IUPAC name of cyclopentyl 2-[[2-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]methylamino]-4-methylpentanoate (CID 123657596) is cyclopentyl 2-[[2-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]methylamino]-4-methylpentanoate.
What is the SMILES notation for cyclopentyl 2-[[2-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]methylamino]-4-methylpentanoate?
The canonical SMILES for cyclopentyl 2-[[2-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]methylamino]-4-methylpentanoate is C=C(C)c1cc(C(=O)N2Cc3ccc(CNC(CC(C)C)C(=O)OC4CCCC4)cc3C2)c(OCc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of cyclopentyl 2-[[2-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]methylamino]-4-methylpentanoate?
The InChIKey is QVARPHRNELDZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N2O5/c1-30(2)21-40(44(48)51-37-17-11-12-18-37)45-25-34-19-20-35-26-46(27-36(35)22-34)43(47)39-23-38(31(3)4)41(49-28-32-13-7-5-8-14-32)24-42(39)50-29-33-15-9-6-10-16-33/h5-10,13-16,19-20,22-24,30,37,40,45H,3,11-12,17-18,21,25-29H2,1-2,4H3.
What are the key properties of cyclopentyl 2-[[2-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]methylamino]-4-methylpentanoate?
cyclopentyl 2-[[2-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]methylamino]-4-methylpentanoate has a molecular weight of 686.89 g/mol, XLogP of 9.02, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 2-[[2-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]methylamino]-4-methylpentanoate is sourced from PubChem (CID 123657596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).