1-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-4-pyridazin-4-ylpiperidine-4-carbonitrile

C28H28N6O3 — CID 53302796

IUPAC1-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-4-pyridazin-4-ylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccnnc2)CCN(Cc2cc3c(=O)n([C@H]4CCOC[C@@H]4O)cnc3c3ccccc23)CC1
InChIInChI=1S/C28H28N6O3/c29-17-28(20-5-9-31-32-14-20)7-10-33(11-8-28)15-19-13-23-26(22-4-2-1-3-21(19)22)30-18-34(27(23)36)24-6-12-37-16-25(24)35/h1-5,9,13-14,18,24-25,35H,6-8,10-12,15-16H2/t24-,25-/m0/s1
InChIKeyXULLJYZEBRRTTG-DQEYMECFSA-N
MW496.57 g/mol
LogP2.72
Rot. Bonds4

About 1-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-4-pyridazin-4-ylpiperidine-4-carbonitrile

1-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-4-pyridazin-4-ylpiperidine-4-carbonitrile (PubChem CID 53302796) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is 1-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-4-pyridazin-4-ylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-4-pyridazin-4-ylpiperidine-4-carbonitrile
PubChem CID53302796
Molecular FormulaC28H28N6O3
Molecular Weight496.57 g/mol
Exact Mass496.22
IUPAC Name1-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-4-pyridazin-4-ylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccnnc2)CCN(Cc2cc3c(=O)n([C@H]4CCOC[C@@H]4O)cnc3c3ccccc23)CC1
InChIInChI=1S/C28H28N6O3/c29-17-28(20-5-9-31-32-14-20)7-10-33(11-8-28)15-19-13-23-26(22-4-2-1-3-21(19)22)30-18-34(27(23)36)24-6-12-37-16-25(24)35/h1-5,9,13-14,18,24-25,35H,6-8,10-12,15-16H2/t24-,25-/m0/s1
InChIKeyXULLJYZEBRRTTG-DQEYMECFSA-N
XLogP2.72
TPSA117.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
CID 53302684
6-[(6-chloro-3-pyridinyl)methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one
CID 75598971
1-[[3-[(1S,2S)-2-hydroxycyclohexyl]-4-oxopyrido[3,4-h]quinazolin-6-yl]methyl]-4-(4-methyl-2-pyridinyl)piperidine-4-carbonitrile
CID 53303659
6-[(6-fluoro-3-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
CID 67969952
6-[[6-(fluoromethyl)-3-pyridinyl]methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one
CID 75599103
6-[[6-(difluoromethyl)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
CID 51000939
6-[[6-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
CID 51001260
6-bromo-3-[(3R,4S)-3-hydroxyoxan-4-yl]pyrido[3,2-h]quinazolin-4-one
CID 71042408
1-[3-[(1S,2S)-2-hydroxycyclohexyl]-4-oxobenzo[h]quinazolin-6-yl]-4-pyridin-2-ylpiperidine-4-carbonitrile
CID 53304181
4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzoic acid
CID 135362903
6-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]pyrido[3,2-h]quinazolin-4-one
CID 53260278
1-[[2-(oxan-4-yl)-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile
CID 71467912

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-4-pyridazin-4-ylpiperidine-4-carbonitrile?
The IUPAC name of 1-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-4-pyridazin-4-ylpiperidine-4-carbonitrile (CID 53302796) is 1-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-4-pyridazin-4-ylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-4-pyridazin-4-ylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-4-pyridazin-4-ylpiperidine-4-carbonitrile is N#CC1(c2ccnnc2)CCN(Cc2cc3c(=O)n([C@H]4CCOC[C@@H]4O)cnc3c3ccccc23)CC1.
What is the InChIKey of 1-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-4-pyridazin-4-ylpiperidine-4-carbonitrile?
The InChIKey is XULLJYZEBRRTTG-DQEYMECFSA-N. The full InChI is InChI=1S/C28H28N6O3/c29-17-28(20-5-9-31-32-14-20)7-10-33(11-8-28)15-19-13-23-26(22-4-2-1-3-21(19)22)30-18-34(27(23)36)24-6-12-37-16-25(24)35/h1-5,9,13-14,18,24-25,35H,6-8,10-12,15-16H2/t24-,25-/m0/s1.
What are the key properties of 1-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-4-pyridazin-4-ylpiperidine-4-carbonitrile?
1-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-4-pyridazin-4-ylpiperidine-4-carbonitrile has a molecular weight of 496.57 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-4-pyridazin-4-ylpiperidine-4-carbonitrile is sourced from PubChem (CID 53302796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).