(3R)-3-[4-[4-[[1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione

C46H53N7O4 — CID 172630693

IUPAC(3R)-3-[4-[4-[[1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
SMILESO=C1CC[C@H](c2ccc(N3CCC(CN4CCC5C(CCN5C(=O)C5(c6ccccc6)CCN(c6cnnc(-c7ccccc7O)c6)CC5)C4)CC3)cc2)C(=O)N1
InChIInChI=1S/C46H53N7O4/c54-42-9-5-4-8-39(42)40-28-37(29-47-49-40)52-26-20-46(21-27-52,35-6-2-1-3-7-35)45(57)53-25-18-34-31-50(22-19-41(34)53)30-32-16-23-51(24-17-32)36-12-10-33(11-13-36)38-14-15-43(55)48-44(38)56/h1-13,28-29,32,34,38,41,54H,14-27,30-31H2,(H,48,55,56)/t34?,38-,41?/m1/s1
InChIKeyHCGFSXFNXWIWON-SPBDCPDKSA-N
MW767.98 g/mol
LogP5.75
Rot. Bonds8

About (3R)-3-[4-[4-[[1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione

(3R)-3-[4-[4-[[1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 172630693) has the molecular formula C46H53N7O4 and a molecular weight of 767.98 g/mol. Its IUPAC name is (3R)-3-[4-[4-[[1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3R)-3-[4-[4-[[1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
PubChem CID172630693
Molecular FormulaC46H53N7O4
Molecular Weight767.98 g/mol
Exact Mass767.42
IUPAC Name(3R)-3-[4-[4-[[1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
SMILESO=C1CC[C@H](c2ccc(N3CCC(CN4CCC5C(CCN5C(=O)C5(c6ccccc6)CCN(c6cnnc(-c7ccccc7O)c6)CC5)C4)CC3)cc2)C(=O)N1
InChIInChI=1S/C46H53N7O4/c54-42-9-5-4-8-39(42)40-28-37(29-47-49-40)52-26-20-46(21-27-52,35-6-2-1-3-7-35)45(57)53-25-18-34-31-50(22-19-41(34)53)30-32-16-23-51(24-17-32)36-12-10-33(11-13-36)38-14-15-43(55)48-44(38)56/h1-13,28-29,32,34,38,41,54H,14-27,30-31H2,(H,48,55,56)/t34?,38-,41?/m1/s1
InChIKeyHCGFSXFNXWIWON-SPBDCPDKSA-N
XLogP5.75
TPSA122.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.98
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3R)-3-[4-[4-[[1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione with MolForge

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Related Compounds

(3R)-3-[4-[4-[[4-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-5-methyl-1,4-diazepan-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
CID 172630360
N-[1-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-N-ethyl-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carboxamide
CID 172630904
(3R)-3-[4-[4-[[2-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-(3-methylphenyl)piperidine-4-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
CID 172630688
(3R)-3-[4-[4-[[4-[4-cyclopropyl-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
CID 172630512
N-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methylamino]cyclohexyl]-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carboxamide
CID 172630488
(3R)-3-[6-[4-fluoro-4-[[2-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
CID 172630151
3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]methanone
CID 172630663
3-[4-[4-[[2-[4-(3-chlorophenyl)-1-[(1E,3Z)-1,4-diamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidine-4-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
CID 172630255
(3R)-3-[4-[4-[4-[4-[1-[6-(2-hydroxyphenyl)-1,2-dihydropyridazin-2-ium-4-yl]-4-phenylpiperidine-4-carbonyl]piperazin-1-yl]butanoyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
CID 172630152
(3R)-3-[8-[(3S)-1-[[1-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]piperidin-4-yl]methyl]pyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
CID 170624469
3-[8-[(3S)-1-[[1-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]piperidin-4-yl]methyl]pyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
CID 170624785
(3R)-3-[4-[2-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]phenyl]piperidine-2,6-dione
CID 170706421

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[4-[[1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?
The IUPAC name of (3R)-3-[4-[4-[[1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione (CID 172630693) is (3R)-3-[4-[4-[[1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione.
What is the SMILES notation for (3R)-3-[4-[4-[[1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?
The canonical SMILES for (3R)-3-[4-[4-[[1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione is O=C1CC[C@H](c2ccc(N3CCC(CN4CCC5C(CCN5C(=O)C5(c6ccccc6)CCN(c6cnnc(-c7ccccc7O)c6)CC5)C4)CC3)cc2)C(=O)N1.
What is the InChIKey of (3R)-3-[4-[4-[[1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?
The InChIKey is HCGFSXFNXWIWON-SPBDCPDKSA-N. The full InChI is InChI=1S/C46H53N7O4/c54-42-9-5-4-8-39(42)40-28-37(29-47-49-40)52-26-20-46(21-27-52,35-6-2-1-3-7-35)45(57)53-25-18-34-31-50(22-19-41(34)53)30-32-16-23-51(24-17-32)36-12-10-33(11-13-36)38-14-15-43(55)48-44(38)56/h1-13,28-29,32,34,38,41,54H,14-27,30-31H2,(H,48,55,56)/t34?,38-,41?/m1/s1.
What are the key properties of (3R)-3-[4-[4-[[1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?
(3R)-3-[4-[4-[[1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 767.98 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[4-[[1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 172630693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).