5-imino-6-(1H-indazol-4-yl)-8-[3-(oxan-4-yloxy)phenyl]-2-pyridin-4-yl-3,4a-dihydroquinazolin-4-one

C31H26N6O3 — CID 169491292

IUPAC5-imino-6-(1H-indazol-4-yl)-8-[3-(oxan-4-yloxy)phenyl]-2-pyridin-4-yl-3,4a-dihydroquinazolin-4-one
SMILES[H]/N=C1/C(c2cccc3[nH]ncc23)=CC(c2cccc(OC3CCOCC3)c2)=C2N=C(c3ccncc3)NC(=O)C21
InChIInChI=1S/C31H26N6O3/c32-28-24(22-5-2-6-26-25(22)17-34-37-26)16-23(19-3-1-4-21(15-19)40-20-9-13-39-14-10-20)29-27(28)31(38)36-30(35-29)18-7-11-33-12-8-18/h1-8,11-12,15-17,20,27,32H,9-10,13-14H2,(H,34,37)(H,35,36,38)/b32-28-
InChIKeyINWGFFPTAVROHI-BLCKFSMSSA-N
MW530.59 g/mol
LogP4.54
Rot. Bonds5

About 5-imino-6-(1H-indazol-4-yl)-8-[3-(oxan-4-yloxy)phenyl]-2-pyridin-4-yl-3,4a-dihydroquinazolin-4-one

5-imino-6-(1H-indazol-4-yl)-8-[3-(oxan-4-yloxy)phenyl]-2-pyridin-4-yl-3,4a-dihydroquinazolin-4-one (PubChem CID 169491292) has the molecular formula C31H26N6O3 and a molecular weight of 530.59 g/mol. Its IUPAC name is 5-imino-6-(1H-indazol-4-yl)-8-[3-(oxan-4-yloxy)phenyl]-2-pyridin-4-yl-3,4a-dihydroquinazolin-4-one.

Molecular Properties

Compound Name5-imino-6-(1H-indazol-4-yl)-8-[3-(oxan-4-yloxy)phenyl]-2-pyridin-4-yl-3,4a-dihydroquinazolin-4-one
PubChem CID169491292
Molecular FormulaC31H26N6O3
Molecular Weight530.59 g/mol
Exact Mass530.21
IUPAC Name5-imino-6-(1H-indazol-4-yl)-8-[3-(oxan-4-yloxy)phenyl]-2-pyridin-4-yl-3,4a-dihydroquinazolin-4-one
SMILES[H]/N=C1/C(c2cccc3[nH]ncc23)=CC(c2cccc(OC3CCOCC3)c2)=C2N=C(c3ccncc3)NC(=O)C21
InChIInChI=1S/C31H26N6O3/c32-28-24(22-5-2-6-26-25(22)17-34-37-26)16-23(19-3-1-4-21(15-19)40-20-9-13-39-14-10-20)29-27(28)31(38)36-30(35-29)18-7-11-33-12-8-18/h1-8,11-12,15-17,20,27,32H,9-10,13-14H2,(H,34,37)(H,35,36,38)/b32-28-
InChIKeyINWGFFPTAVROHI-BLCKFSMSSA-N
XLogP4.54
TPSA125.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.59
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-imino-6-(1H-indazol-4-yl)-8-[3-(oxan-4-yloxy)phenyl]-2-pyridin-4-yl-3,4a-dihydroquinazolin-4-one?
The IUPAC name of 5-imino-6-(1H-indazol-4-yl)-8-[3-(oxan-4-yloxy)phenyl]-2-pyridin-4-yl-3,4a-dihydroquinazolin-4-one (CID 169491292) is 5-imino-6-(1H-indazol-4-yl)-8-[3-(oxan-4-yloxy)phenyl]-2-pyridin-4-yl-3,4a-dihydroquinazolin-4-one.
What is the SMILES notation for 5-imino-6-(1H-indazol-4-yl)-8-[3-(oxan-4-yloxy)phenyl]-2-pyridin-4-yl-3,4a-dihydroquinazolin-4-one?
The canonical SMILES for 5-imino-6-(1H-indazol-4-yl)-8-[3-(oxan-4-yloxy)phenyl]-2-pyridin-4-yl-3,4a-dihydroquinazolin-4-one is [H]/N=C1/C(c2cccc3[nH]ncc23)=CC(c2cccc(OC3CCOCC3)c2)=C2N=C(c3ccncc3)NC(=O)C21.
What is the InChIKey of 5-imino-6-(1H-indazol-4-yl)-8-[3-(oxan-4-yloxy)phenyl]-2-pyridin-4-yl-3,4a-dihydroquinazolin-4-one?
The InChIKey is INWGFFPTAVROHI-BLCKFSMSSA-N. The full InChI is InChI=1S/C31H26N6O3/c32-28-24(22-5-2-6-26-25(22)17-34-37-26)16-23(19-3-1-4-21(15-19)40-20-9-13-39-14-10-20)29-27(28)31(38)36-30(35-29)18-7-11-33-12-8-18/h1-8,11-12,15-17,20,27,32H,9-10,13-14H2,(H,34,37)(H,35,36,38)/b32-28-.
What are the key properties of 5-imino-6-(1H-indazol-4-yl)-8-[3-(oxan-4-yloxy)phenyl]-2-pyridin-4-yl-3,4a-dihydroquinazolin-4-one?
5-imino-6-(1H-indazol-4-yl)-8-[3-(oxan-4-yloxy)phenyl]-2-pyridin-4-yl-3,4a-dihydroquinazolin-4-one has a molecular weight of 530.59 g/mol, XLogP of 4.54, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-6-(1H-indazol-4-yl)-8-[3-(oxan-4-yloxy)phenyl]-2-pyridin-4-yl-3,4a-dihydroquinazolin-4-one is sourced from PubChem (CID 169491292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).