1-[4-[4-[[1-[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]pyrimidine-2,4-dione

C48H54N6O4 — CID 170315752

IUPAC1-[4-[4-[[1-[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]pyrimidine-2,4-dione
SMILESO=C(C1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)CC1)N1CCC(CN2CCN(c3ccc(-n4ccc(=O)[nH]c4=O)cc3)CC2)CC1
InChIInChI=1S/C48H54N6O4/c55-42-15-17-44-38(32-42)8-16-43(35-4-2-1-3-5-35)46(44)36-6-9-39(10-7-36)51-25-20-37(21-26-51)47(57)53-23-18-34(19-24-53)33-50-28-30-52(31-29-50)40-11-13-41(14-12-40)54-27-22-45(56)49-48(54)58/h1-7,9-15,17,22,27,32,34,37,43,46,55H,8,16,18-21,23-26,28-31,33H2,(H,49,56,58)/t43-,46+/m1/s1
InChIKeyRUYWZSCHNSBWMW-RKHFOVIHSA-N
MW779.00 g/mol
LogP6.37
Rot. Bonds8

About 1-[4-[4-[[1-[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]pyrimidine-2,4-dione

1-[4-[4-[[1-[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]pyrimidine-2,4-dione (PubChem CID 170315752) has the molecular formula C48H54N6O4 and a molecular weight of 779.00 g/mol. Its IUPAC name is 1-[4-[4-[[1-[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-[4-[[1-[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]pyrimidine-2,4-dione
PubChem CID170315752
Molecular FormulaC48H54N6O4
Molecular Weight779.00 g/mol
Exact Mass778.42
IUPAC Name1-[4-[4-[[1-[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]pyrimidine-2,4-dione
SMILESO=C(C1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)CC1)N1CCC(CN2CCN(c3ccc(-n4ccc(=O)[nH]c4=O)cc3)CC2)CC1
InChIInChI=1S/C48H54N6O4/c55-42-15-17-44-38(32-42)8-16-43(35-4-2-1-3-5-35)46(44)36-6-9-39(10-7-36)51-25-20-37(21-26-51)47(57)53-23-18-34(19-24-53)33-50-28-30-52(31-29-50)40-11-13-41(14-12-40)54-27-22-45(56)49-48(54)58/h1-7,9-15,17,22,27,32,34,37,43,46,55H,8,16,18-21,23-26,28-31,33H2,(H,49,56,58)/t43-,46+/m1/s1
InChIKeyRUYWZSCHNSBWMW-RKHFOVIHSA-N
XLogP6.37
TPSA105.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.00
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1-[4-[4-[[1-[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]pyrimidine-2,4-dione with MolForge

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Related Compounds

trans-(1S,2S)-2-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 171785629
6-phenyl-5-[4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 176660829
1-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidine-4-carboxylic acid
CID 164923007
5-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-propan-2-yl-3H-isoindol-1-one
CID 176736924
5-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(6-oxopiperidin-3-yl)isoindole-1,3-dione
CID 167122940
N-(2,6-dioxopiperidin-3-yl)-4-[4-[1-[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]piperazin-1-yl]benzamide
CID 169268264
3-[6-[4-[(1S,2S)-2-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171785634
(3S)-3-[6-[4-[[1-[4-(6-hydroxy-2-phenyl-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 172908440
2-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1,6-diazacycloundec-1-yl]acetic acid
CID 164924049
(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
(3S)-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 170706589
N-(2,6-dioxopiperidin-3-yl)-N-formyl-5-[4-[[1-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methylbenzamide;ethane
CID 142367569

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[1-[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[4-[4-[[1-[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]pyrimidine-2,4-dione (CID 170315752) is 1-[4-[4-[[1-[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-[4-[[1-[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[4-[4-[[1-[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]pyrimidine-2,4-dione is O=C(C1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)CC1)N1CCC(CN2CCN(c3ccc(-n4ccc(=O)[nH]c4=O)cc3)CC2)CC1.
What is the InChIKey of 1-[4-[4-[[1-[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]pyrimidine-2,4-dione?
The InChIKey is RUYWZSCHNSBWMW-RKHFOVIHSA-N. The full InChI is InChI=1S/C48H54N6O4/c55-42-15-17-44-38(32-42)8-16-43(35-4-2-1-3-5-35)46(44)36-6-9-39(10-7-36)51-25-20-37(21-26-51)47(57)53-23-18-34(19-24-53)33-50-28-30-52(31-29-50)40-11-13-41(14-12-40)54-27-22-45(56)49-48(54)58/h1-7,9-15,17,22,27,32,34,37,43,46,55H,8,16,18-21,23-26,28-31,33H2,(H,49,56,58)/t43-,46+/m1/s1.
What are the key properties of 1-[4-[4-[[1-[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]pyrimidine-2,4-dione?
1-[4-[4-[[1-[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]pyrimidine-2,4-dione has a molecular weight of 779.00 g/mol, XLogP of 6.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[1-[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 170315752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).