(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

C48H52N6O4 — CID 170450392

IUPAC(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
SMILESO=C1CC[C@@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc(C7=C(c8ccc(C9CC9)nc8)CCCc8cc(O)ccc87)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C48H52N6O4/c55-39-12-14-41-34(27-39)2-1-3-40(35-8-15-43(49-28-35)32-4-5-32)46(41)33-6-9-37(10-7-33)52-20-18-31(19-21-52)29-51-22-24-53(25-23-51)38-11-13-42-36(26-38)30-54(48(42)58)44-16-17-45(56)50-47(44)57/h6-15,26-28,31-32,44,55H,1-5,16-25,29-30H2,(H,50,56,57)/t44-/m1/s1
InChIKeyJIYRMLUNJLCEMY-USYZEHPZSA-N
MW776.98 g/mol
LogP6.76
Rot. Bonds8

About (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

(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 (PubChem CID 170450392) has the molecular formula C48H52N6O4 and a molecular weight of 776.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170450392
Molecular FormulaC48H52N6O4
Molecular Weight776.98 g/mol
Exact Mass776.41
IUPAC Name(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
SMILESO=C1CC[C@@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc(C7=C(c8ccc(C9CC9)nc8)CCCc8cc(O)ccc87)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C48H52N6O4/c55-39-12-14-41-34(27-39)2-1-3-40(35-8-15-43(49-28-35)32-4-5-32)46(41)33-6-9-37(10-7-33)52-20-18-31(19-21-52)29-51-22-24-53(25-23-51)38-11-13-42-36(26-38)30-54(48(42)58)44-16-17-45(56)50-47(44)57/h6-15,26-28,31-32,44,55H,1-5,16-25,29-30H2,(H,50,56,57)/t44-/m1/s1
InChIKeyJIYRMLUNJLCEMY-USYZEHPZSA-N
XLogP6.76
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.98
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
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
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
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
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
(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
4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazine-1-carbaldehyde
CID 178160768
3-[6-[4-[[1-[4-[(1S,2R)-6-hydroxy-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177085110
(3S)-3-[6-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-pyridin-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170707100
(3S)-3-[6-[4-[[1-[4-[(1R,2R)-2-(cyclopentylmethyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170707107
3-[6-[4-[[1-[4-[(1R,2R)-2-(cyclobutylmethyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174187689
3-[6-[4-[[1-[4-[(1S,2S)-2-cyclopentyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165391337

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1CC[C@@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc(C7=C(c8ccc(C9CC9)nc8)CCCc8cc(O)ccc87)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of (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?
The InChIKey is JIYRMLUNJLCEMY-USYZEHPZSA-N. The full InChI is InChI=1S/C48H52N6O4/c55-39-12-14-41-34(27-39)2-1-3-40(35-8-15-43(49-28-35)32-4-5-32)46(41)33-6-9-37(10-7-33)52-20-18-31(19-21-52)29-51-22-24-53(25-23-51)38-11-13-42-36(26-38)30-54(48(42)58)44-16-17-45(56)50-47(44)57/h6-15,26-28,31-32,44,55H,1-5,16-25,29-30H2,(H,50,56,57)/t44-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 776.98 g/mol, XLogP of 6.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170450392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).