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

C30H26N6O3 — CID 169491293

IUPAC5-imino-6-(1H-indazol-4-yl)-8-[3-[(2R)-2-methoxypropoxy]phenyl]-2-pyridin-4-yl-3,4a-dihydroquinazolin-4-one
SMILES[H]/N=C1/C(c2cccc3[nH]ncc23)=CC(c2cccc(OC[C@@H](C)OC)c2)=C2N=C(c3ccncc3)NC(=O)C21
InChIInChI=1S/C30H26N6O3/c1-17(38-2)16-39-20-6-3-5-19(13-20)22-14-23(21-7-4-8-25-24(21)15-33-36-25)27(31)26-28(22)34-29(35-30(26)37)18-9-11-32-12-10-18/h3-15,17,26,31H,16H2,1-2H3,(H,33,36)(H,34,35,37)/b31-27-/t17-,26?/m1/s1
InChIKeyZZIROKAPYDLYNX-IIMXCSKKSA-N
MW518.58 g/mol
LogP4.39
Rot. Bonds7

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

5-imino-6-(1H-indazol-4-yl)-8-[3-[(2R)-2-methoxypropoxy]phenyl]-2-pyridin-4-yl-3,4a-dihydroquinazolin-4-one (PubChem CID 169491293) has the molecular formula C30H26N6O3 and a molecular weight of 518.58 g/mol. Its IUPAC name is 5-imino-6-(1H-indazol-4-yl)-8-[3-[(2R)-2-methoxypropoxy]phenyl]-2-pyridin-4-yl-3,4a-dihydroquinazolin-4-one.

Molecular Properties

Compound Name5-imino-6-(1H-indazol-4-yl)-8-[3-[(2R)-2-methoxypropoxy]phenyl]-2-pyridin-4-yl-3,4a-dihydroquinazolin-4-one
PubChem CID169491293
Molecular FormulaC30H26N6O3
Molecular Weight518.58 g/mol
Exact Mass518.21
IUPAC Name5-imino-6-(1H-indazol-4-yl)-8-[3-[(2R)-2-methoxypropoxy]phenyl]-2-pyridin-4-yl-3,4a-dihydroquinazolin-4-one
SMILES[H]/N=C1/C(c2cccc3[nH]ncc23)=CC(c2cccc(OC[C@@H](C)OC)c2)=C2N=C(c3ccncc3)NC(=O)C21
InChIInChI=1S/C30H26N6O3/c1-17(38-2)16-39-20-6-3-5-19(13-20)22-14-23(21-7-4-8-25-24(21)15-33-36-25)27(31)26-28(22)34-29(35-30(26)37)18-9-11-32-12-10-18/h3-15,17,26,31H,16H2,1-2H3,(H,33,36)(H,34,35,37)/b31-27-/t17-,26?/m1/s1
InChIKeyZZIROKAPYDLYNX-IIMXCSKKSA-N
XLogP4.39
TPSA125.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.58
LogP ≤ 54.39
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-[(2R)-2-methoxypropoxy]phenyl]-2-pyridin-4-yl-3,4a-dihydroquinazolin-4-one?
The IUPAC name of 5-imino-6-(1H-indazol-4-yl)-8-[3-[(2R)-2-methoxypropoxy]phenyl]-2-pyridin-4-yl-3,4a-dihydroquinazolin-4-one (CID 169491293) is 5-imino-6-(1H-indazol-4-yl)-8-[3-[(2R)-2-methoxypropoxy]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-[(2R)-2-methoxypropoxy]phenyl]-2-pyridin-4-yl-3,4a-dihydroquinazolin-4-one?
The canonical SMILES for 5-imino-6-(1H-indazol-4-yl)-8-[3-[(2R)-2-methoxypropoxy]phenyl]-2-pyridin-4-yl-3,4a-dihydroquinazolin-4-one is [H]/N=C1/C(c2cccc3[nH]ncc23)=CC(c2cccc(OC[C@@H](C)OC)c2)=C2N=C(c3ccncc3)NC(=O)C21.
What is the InChIKey of 5-imino-6-(1H-indazol-4-yl)-8-[3-[(2R)-2-methoxypropoxy]phenyl]-2-pyridin-4-yl-3,4a-dihydroquinazolin-4-one?
The InChIKey is ZZIROKAPYDLYNX-IIMXCSKKSA-N. The full InChI is InChI=1S/C30H26N6O3/c1-17(38-2)16-39-20-6-3-5-19(13-20)22-14-23(21-7-4-8-25-24(21)15-33-36-25)27(31)26-28(22)34-29(35-30(26)37)18-9-11-32-12-10-18/h3-15,17,26,31H,16H2,1-2H3,(H,33,36)(H,34,35,37)/b31-27-/t17-,26?/m1/s1.
What are the key properties of 5-imino-6-(1H-indazol-4-yl)-8-[3-[(2R)-2-methoxypropoxy]phenyl]-2-pyridin-4-yl-3,4a-dihydroquinazolin-4-one?
5-imino-6-(1H-indazol-4-yl)-8-[3-[(2R)-2-methoxypropoxy]phenyl]-2-pyridin-4-yl-3,4a-dihydroquinazolin-4-one has a molecular weight of 518.58 g/mol, XLogP of 4.39, 7 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-[(2R)-2-methoxypropoxy]phenyl]-2-pyridin-4-yl-3,4a-dihydroquinazolin-4-one is sourced from PubChem (CID 169491293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).