3-isocyano-2-methyl-4-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-4,7-dihydro-3H-furo[3,4-b]pyridin-5-one

C24H21N5O3 — CID 91899752

IUPAC3-isocyano-2-methyl-4-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-4,7-dihydro-3H-furo[3,4-b]pyridin-5-one
SMILES[C-]#[N+]C1C(C)=NC2=C(C(=O)OC2)C1c1ccc2[nH]nc(-c3ccc(OC(C)C)nc3)c2c1
InChIInChI=1S/C24H21N5O3/c1-12(2)32-19-8-6-15(10-26-19)23-16-9-14(5-7-17(16)28-29-23)20-21-18(11-31-24(21)30)27-13(3)22(20)25-4/h5-10,12,20,22H,11H2,1-3H3,(H,28,29)
InChIKeyYZSPKSVHFQXFMN-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.07
Rot. Bonds4

About 3-isocyano-2-methyl-4-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-4,7-dihydro-3H-furo[3,4-b]pyridin-5-one

3-isocyano-2-methyl-4-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-4,7-dihydro-3H-furo[3,4-b]pyridin-5-one (PubChem CID 91899752) has the molecular formula C24H21N5O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is 3-isocyano-2-methyl-4-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-4,7-dihydro-3H-furo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name3-isocyano-2-methyl-4-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-4,7-dihydro-3H-furo[3,4-b]pyridin-5-one
PubChem CID91899752
Molecular FormulaC24H21N5O3
Molecular Weight427.46 g/mol
Exact Mass427.16
IUPAC Name3-isocyano-2-methyl-4-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-4,7-dihydro-3H-furo[3,4-b]pyridin-5-one
SMILES[C-]#[N+]C1C(C)=NC2=C(C(=O)OC2)C1c1ccc2[nH]nc(-c3ccc(OC(C)C)nc3)c2c1
InChIInChI=1S/C24H21N5O3/c1-12(2)32-19-8-6-15(10-26-19)23-16-9-14(5-7-17(16)28-29-23)20-21-18(11-31-24(21)30)27-13(3)22(20)25-4/h5-10,12,20,22H,11H2,1-3H3,(H,28,29)
InChIKeyYZSPKSVHFQXFMN-UHFFFAOYSA-N
XLogP4.07
TPSA93.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-isocyano-2-methyl-4-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-4,7-dihydro-3H-furo[3,4-b]pyridin-5-one?
The IUPAC name of 3-isocyano-2-methyl-4-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-4,7-dihydro-3H-furo[3,4-b]pyridin-5-one (CID 91899752) is 3-isocyano-2-methyl-4-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-4,7-dihydro-3H-furo[3,4-b]pyridin-5-one.
What is the SMILES notation for 3-isocyano-2-methyl-4-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-4,7-dihydro-3H-furo[3,4-b]pyridin-5-one?
The canonical SMILES for 3-isocyano-2-methyl-4-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-4,7-dihydro-3H-furo[3,4-b]pyridin-5-one is [C-]#[N+]C1C(C)=NC2=C(C(=O)OC2)C1c1ccc2[nH]nc(-c3ccc(OC(C)C)nc3)c2c1.
What is the InChIKey of 3-isocyano-2-methyl-4-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-4,7-dihydro-3H-furo[3,4-b]pyridin-5-one?
The InChIKey is YZSPKSVHFQXFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3/c1-12(2)32-19-8-6-15(10-26-19)23-16-9-14(5-7-17(16)28-29-23)20-21-18(11-31-24(21)30)27-13(3)22(20)25-4/h5-10,12,20,22H,11H2,1-3H3,(H,28,29).
What are the key properties of 3-isocyano-2-methyl-4-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-4,7-dihydro-3H-furo[3,4-b]pyridin-5-one?
3-isocyano-2-methyl-4-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-4,7-dihydro-3H-furo[3,4-b]pyridin-5-one has a molecular weight of 427.46 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-2-methyl-4-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-4,7-dihydro-3H-furo[3,4-b]pyridin-5-one is sourced from PubChem (CID 91899752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).