6-cyclopropyl-5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

C44H49N5O5 — CID 170705625

IUPAC6-cyclopropyl-5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESO=C1CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc(C7=C(C8CC8)CCCc8cc(C(=O)O)ccc87)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C44H49N5O5/c50-40-15-14-39(42(51)45-40)49-27-33-25-35(11-13-38(33)43(49)52)48-22-20-46(21-23-48)26-28-16-18-47(19-17-28)34-9-6-30(7-10-34)41-36(29-4-5-29)3-1-2-31-24-32(44(53)54)8-12-37(31)41/h6-13,24-25,28-29,39H,1-5,14-23,26-27H2,(H,53,54)(H,45,50,51)/t39-/m0/s1
InChIKeyVCFOOBWPDVWOJO-KDXMTYKHSA-N
MW727.91 g/mol
LogP5.73
Rot. Bonds8

About 6-cyclopropyl-5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

6-cyclopropyl-5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 170705625) has the molecular formula C44H49N5O5 and a molecular weight of 727.91 g/mol. Its IUPAC name is 6-cyclopropyl-5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

Compound Name6-cyclopropyl-5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
PubChem CID170705625
Molecular FormulaC44H49N5O5
Molecular Weight727.91 g/mol
Exact Mass727.37
IUPAC Name6-cyclopropyl-5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESO=C1CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc(C7=C(C8CC8)CCCc8cc(C(=O)O)ccc87)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C44H49N5O5/c50-40-15-14-39(42(51)45-40)49-27-33-25-35(11-13-38(33)43(49)52)48-22-20-46(21-23-48)26-28-16-18-47(19-17-28)34-9-6-30(7-10-34)41-36(29-4-5-29)3-1-2-31-24-32(44(53)54)8-12-37(31)41/h6-13,24-25,28-29,39H,1-5,14-23,26-27H2,(H,53,54)(H,45,50,51)/t39-/m0/s1
InChIKeyVCFOOBWPDVWOJO-KDXMTYKHSA-N
XLogP5.73
TPSA113.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.91
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-cyclopropyl-5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid with MolForge

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Related Compounds

6-[4-(difluoromethyl)phenyl]-5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 170705606
5-[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 170450352
(3R)-3-[6-[4-[[1-[4-[6-(6-cyclopropyl-3-pyridinyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170450392
(3R)-3-[6-[4-[[1-[4-(2-hydroxy-6-pyridin-3-yl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170450397
4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazine-1-carbaldehyde
CID 178160768
(3S)-3-[6-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171657570
(3S)-3-[6-[4-[[1-[4-[1-fluoro-7-(3,3,3-trifluoropropyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170705871
2-[4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide
CID 171724536
4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-(2,2,4,4-tetramethylcyclobutyl)benzamide
CID 155296773
3-[6-[4-[[1-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazine-1-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165406992
3-[6-[4-[5-[4-(2-hydroxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170450341
(3S)-3-[6-[4-[[1-[4-[7-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-fluoro-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170705581

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The IUPAC name of 6-cyclopropyl-5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 170705625) is 6-cyclopropyl-5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.
What is the SMILES notation for 6-cyclopropyl-5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The canonical SMILES for 6-cyclopropyl-5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is O=C1CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc(C7=C(C8CC8)CCCc8cc(C(=O)O)ccc87)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 6-cyclopropyl-5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The InChIKey is VCFOOBWPDVWOJO-KDXMTYKHSA-N. The full InChI is InChI=1S/C44H49N5O5/c50-40-15-14-39(42(51)45-40)49-27-33-25-35(11-13-38(33)43(49)52)48-22-20-46(21-23-48)26-28-16-18-47(19-17-28)34-9-6-30(7-10-34)41-36(29-4-5-29)3-1-2-31-24-32(44(53)54)8-12-37(31)41/h6-13,24-25,28-29,39H,1-5,14-23,26-27H2,(H,53,54)(H,45,50,51)/t39-/m0/s1.
What are the key properties of 6-cyclopropyl-5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
6-cyclopropyl-5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 727.91 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 170705625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).