2-[2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide

C26H32N6O3 — CID 91754929

IUPAC2-[2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)COc1ccccc1-c1nc(NC2CCC3NNCC3C2)c2ccccc2n1
InChIInChI=1S/C26H32N6O3/c1-34-13-12-27-24(33)16-35-23-9-5-3-7-20(23)26-30-22-8-4-2-6-19(22)25(31-26)29-18-10-11-21-17(14-18)15-28-32-21/h2-9,17-18,21,28,32H,10-16H2,1H3,(H,27,33)(H,29,30,31)
InChIKeyUWVGNXXJZYMEPR-UHFFFAOYSA-N
MW476.58 g/mol
LogP2.50
Rot. Bonds9

About 2-[2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide

2-[2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide (PubChem CID 91754929) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-[2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide
PubChem CID91754929
Molecular FormulaC26H32N6O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC Name2-[2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)COc1ccccc1-c1nc(NC2CCC3NNCC3C2)c2ccccc2n1
InChIInChI=1S/C26H32N6O3/c1-34-13-12-27-24(33)16-35-23-9-5-3-7-20(23)26-30-22-8-4-2-6-19(22)25(31-26)29-18-10-11-21-17(14-18)15-28-32-21/h2-9,17-18,21,28,32H,10-16H2,1H3,(H,27,33)(H,29,30,31)
InChIKeyUWVGNXXJZYMEPR-UHFFFAOYSA-N
XLogP2.50
TPSA109.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide (CID 91754929) is 2-[2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide is COCCNC(=O)COc1ccccc1-c1nc(NC2CCC3NNCC3C2)c2ccccc2n1.
What is the InChIKey of 2-[2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide?
The InChIKey is UWVGNXXJZYMEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3/c1-34-13-12-27-24(33)16-35-23-9-5-3-7-20(23)26-30-22-8-4-2-6-19(22)25(31-26)29-18-10-11-21-17(14-18)15-28-32-21/h2-9,17-18,21,28,32H,10-16H2,1H3,(H,27,33)(H,29,30,31).
What are the key properties of 2-[2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide?
2-[2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide has a molecular weight of 476.58 g/mol, XLogP of 2.50, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 91754929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).