3-hydroxy-1-[1-[[7-methyl-3-[2-methyl-6-(1H-pyrazol-5-yl)cycloocta-1,5,7-trien-1-yl]oxy-5,6-dihydrobenzo[8]annulen-9-yl]methyl]piperidin-4-yl]pyrrolidin-2-one

C35H42N4O3 — CID 123306166

IUPAC3-hydroxy-1-[1-[[7-methyl-3-[2-methyl-6-(1H-pyrazol-5-yl)cycloocta-1,5,7-trien-1-yl]oxy-5,6-dihydrobenzo[8]annulen-9-yl]methyl]piperidin-4-yl]pyrrolidin-2-one
SMILESCC1=CC(CN2CCC(N3CCC(O)C3=O)CC2)=Cc2ccc(OC3=C(C)CCC=C(c4ccn[nH]4)C=C3)cc2CC1
InChIInChI=1S/C35H42N4O3/c1-24-6-7-29-22-31(42-34-11-9-27(5-3-4-25(34)2)32-12-16-36-37-32)10-8-28(29)21-26(20-24)23-38-17-13-30(14-18-38)39-19-15-33(40)35(39)41/h5,8-12,16,20-22,30,33,40H,3-4,6-7,13-15,17-19,23H2,1-2H3,(H,36,37)
InChIKeyVIRNBSZXBQQXOF-UHFFFAOYSA-N
MW566.75 g/mol
LogP5.83
Rot. Bonds6

About 3-hydroxy-1-[1-[[7-methyl-3-[2-methyl-6-(1H-pyrazol-5-yl)cycloocta-1,5,7-trien-1-yl]oxy-5,6-dihydrobenzo[8]annulen-9-yl]methyl]piperidin-4-yl]pyrrolidin-2-one

3-hydroxy-1-[1-[[7-methyl-3-[2-methyl-6-(1H-pyrazol-5-yl)cycloocta-1,5,7-trien-1-yl]oxy-5,6-dihydrobenzo[8]annulen-9-yl]methyl]piperidin-4-yl]pyrrolidin-2-one (PubChem CID 123306166) has the molecular formula C35H42N4O3 and a molecular weight of 566.75 g/mol. Its IUPAC name is 3-hydroxy-1-[1-[[7-methyl-3-[2-methyl-6-(1H-pyrazol-5-yl)cycloocta-1,5,7-trien-1-yl]oxy-5,6-dihydrobenzo[8]annulen-9-yl]methyl]piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-hydroxy-1-[1-[[7-methyl-3-[2-methyl-6-(1H-pyrazol-5-yl)cycloocta-1,5,7-trien-1-yl]oxy-5,6-dihydrobenzo[8]annulen-9-yl]methyl]piperidin-4-yl]pyrrolidin-2-one
PubChem CID123306166
Molecular FormulaC35H42N4O3
Molecular Weight566.75 g/mol
Exact Mass566.33
IUPAC Name3-hydroxy-1-[1-[[7-methyl-3-[2-methyl-6-(1H-pyrazol-5-yl)cycloocta-1,5,7-trien-1-yl]oxy-5,6-dihydrobenzo[8]annulen-9-yl]methyl]piperidin-4-yl]pyrrolidin-2-one
SMILESCC1=CC(CN2CCC(N3CCC(O)C3=O)CC2)=Cc2ccc(OC3=C(C)CCC=C(c4ccn[nH]4)C=C3)cc2CC1
InChIInChI=1S/C35H42N4O3/c1-24-6-7-29-22-31(42-34-11-9-27(5-3-4-25(34)2)32-12-16-36-37-32)10-8-28(29)21-26(20-24)23-38-17-13-30(14-18-38)39-19-15-33(40)35(39)41/h5,8-12,16,20-22,30,33,40H,3-4,6-7,13-15,17-19,23H2,1-2H3,(H,36,37)
InChIKeyVIRNBSZXBQQXOF-UHFFFAOYSA-N
XLogP5.83
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.75
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-hydroxy-1-[1-[[7-methyl-3-[2-methyl-6-(1H-pyrazol-5-yl)cycloocta-1,5,7-trien-1-yl]oxy-5,6-dihydrobenzo[8]annulen-9-yl]methyl]piperidin-4-yl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[1-[[7-methyl-3-[2-methyl-6-(1H-pyrazol-5-yl)cycloocta-1,5,7-trien-1-yl]oxy-5,6-dihydrobenzo[8]annulen-9-yl]methyl]piperidin-4-yl]pyrrolidin-2-one?
The IUPAC name of 3-hydroxy-1-[1-[[7-methyl-3-[2-methyl-6-(1H-pyrazol-5-yl)cycloocta-1,5,7-trien-1-yl]oxy-5,6-dihydrobenzo[8]annulen-9-yl]methyl]piperidin-4-yl]pyrrolidin-2-one (CID 123306166) is 3-hydroxy-1-[1-[[7-methyl-3-[2-methyl-6-(1H-pyrazol-5-yl)cycloocta-1,5,7-trien-1-yl]oxy-5,6-dihydrobenzo[8]annulen-9-yl]methyl]piperidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 3-hydroxy-1-[1-[[7-methyl-3-[2-methyl-6-(1H-pyrazol-5-yl)cycloocta-1,5,7-trien-1-yl]oxy-5,6-dihydrobenzo[8]annulen-9-yl]methyl]piperidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 3-hydroxy-1-[1-[[7-methyl-3-[2-methyl-6-(1H-pyrazol-5-yl)cycloocta-1,5,7-trien-1-yl]oxy-5,6-dihydrobenzo[8]annulen-9-yl]methyl]piperidin-4-yl]pyrrolidin-2-one is CC1=CC(CN2CCC(N3CCC(O)C3=O)CC2)=Cc2ccc(OC3=C(C)CCC=C(c4ccn[nH]4)C=C3)cc2CC1.
What is the InChIKey of 3-hydroxy-1-[1-[[7-methyl-3-[2-methyl-6-(1H-pyrazol-5-yl)cycloocta-1,5,7-trien-1-yl]oxy-5,6-dihydrobenzo[8]annulen-9-yl]methyl]piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is VIRNBSZXBQQXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O3/c1-24-6-7-29-22-31(42-34-11-9-27(5-3-4-25(34)2)32-12-16-36-37-32)10-8-28(29)21-26(20-24)23-38-17-13-30(14-18-38)39-19-15-33(40)35(39)41/h5,8-12,16,20-22,30,33,40H,3-4,6-7,13-15,17-19,23H2,1-2H3,(H,36,37).
What are the key properties of 3-hydroxy-1-[1-[[7-methyl-3-[2-methyl-6-(1H-pyrazol-5-yl)cycloocta-1,5,7-trien-1-yl]oxy-5,6-dihydrobenzo[8]annulen-9-yl]methyl]piperidin-4-yl]pyrrolidin-2-one?
3-hydroxy-1-[1-[[7-methyl-3-[2-methyl-6-(1H-pyrazol-5-yl)cycloocta-1,5,7-trien-1-yl]oxy-5,6-dihydrobenzo[8]annulen-9-yl]methyl]piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 566.75 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[1-[[7-methyl-3-[2-methyl-6-(1H-pyrazol-5-yl)cycloocta-1,5,7-trien-1-yl]oxy-5,6-dihydrobenzo[8]annulen-9-yl]methyl]piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 123306166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).