3-phenyl-2-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one

C29H34N6O — CID 91970512

IUPAC3-phenyl-2-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one
SMILESO=C1NCCC2NC(c3ccc(CN4CCN(c5ncccn5)CC4)cc3)C(c3ccccc3)CC12
InChIInChI=1S/C29H34N6O/c36-28-25-19-24(22-5-2-1-3-6-22)27(33-26(25)11-14-30-28)23-9-7-21(8-10-23)20-34-15-17-35(18-16-34)29-31-12-4-13-32-29/h1-10,12-13,24-27,33H,11,14-20H2,(H,30,36)
InChIKeyCLQFYZULAVETFO-UHFFFAOYSA-N
MW482.63 g/mol
LogP3.12
Rot. Bonds5

About 3-phenyl-2-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one

3-phenyl-2-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one (PubChem CID 91970512) has the molecular formula C29H34N6O and a molecular weight of 482.63 g/mol. Its IUPAC name is 3-phenyl-2-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one.

Molecular Properties

Compound Name3-phenyl-2-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one
PubChem CID91970512
Molecular FormulaC29H34N6O
Molecular Weight482.63 g/mol
Exact Mass482.28
IUPAC Name3-phenyl-2-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one
SMILESO=C1NCCC2NC(c3ccc(CN4CCN(c5ncccn5)CC4)cc3)C(c3ccccc3)CC12
InChIInChI=1S/C29H34N6O/c36-28-25-19-24(22-5-2-1-3-6-22)27(33-26(25)11-14-30-28)23-9-7-21(8-10-23)20-34-15-17-35(18-16-34)29-31-12-4-13-32-29/h1-10,12-13,24-27,33H,11,14-20H2,(H,30,36)
InChIKeyCLQFYZULAVETFO-UHFFFAOYSA-N
XLogP3.12
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-phenyl-2-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one with MolForge

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Related Compounds

3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one
CID 73044162
N-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methyl]formamide
CID 18423066
N-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methyl]acetamide
CID 11702585
4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1H-pyridin-2-one
CID 53191798
N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 60577602
1-benzyl-4-pyrimidin-2-yl-1,4-diazepan-6-ol
CID 72907511
2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine
CID 3393793
1-[(1-benzylpyrrolidin-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane
CID 156608186
2-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine
CID 165340663
2-(4-benzylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine
CID 46838882
(3S)-3-phenyl-1-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]pyrrolidine-2,5-dione
CID 9232425
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 8595561

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one?
The IUPAC name of 3-phenyl-2-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one (CID 91970512) is 3-phenyl-2-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one.
What is the SMILES notation for 3-phenyl-2-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one?
The canonical SMILES for 3-phenyl-2-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one is O=C1NCCC2NC(c3ccc(CN4CCN(c5ncccn5)CC4)cc3)C(c3ccccc3)CC12.
What is the InChIKey of 3-phenyl-2-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one?
The InChIKey is CLQFYZULAVETFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O/c36-28-25-19-24(22-5-2-1-3-6-22)27(33-26(25)11-14-30-28)23-9-7-21(8-10-23)20-34-15-17-35(18-16-34)29-31-12-4-13-32-29/h1-10,12-13,24-27,33H,11,14-20H2,(H,30,36).
What are the key properties of 3-phenyl-2-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one?
3-phenyl-2-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one has a molecular weight of 482.63 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one is sourced from PubChem (CID 91970512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).