1-[7-[7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

C32H37N7O2 — CID 155683653

IUPAC1-[7-[7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc(OC4CCN(C)CC4)nc4cc(-c5c(C)ccc6[nH]ncc56)ccc34)CC2)C1
InChIInChI=1S/C32H37N7O2/c1-4-28(40)39-19-32(20-39)11-15-38(16-12-32)30-24-7-6-22(29-21(2)5-8-26-25(29)18-33-36-26)17-27(24)34-31(35-30)41-23-9-13-37(3)14-10-23/h4-8,17-18,23H,1,9-16,19-20H2,2-3H3,(H,33,36)
InChIKeyURPIBQGOUUKKSN-UHFFFAOYSA-N
MW551.70 g/mol
LogP4.57
Rot. Bonds5

About 1-[7-[7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

1-[7-[7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (PubChem CID 155683653) has the molecular formula C32H37N7O2 and a molecular weight of 551.70 g/mol. Its IUPAC name is 1-[7-[7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
PubChem CID155683653
Molecular FormulaC32H37N7O2
Molecular Weight551.70 g/mol
Exact Mass551.30
IUPAC Name1-[7-[7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc(OC4CCN(C)CC4)nc4cc(-c5c(C)ccc6[nH]ncc56)ccc34)CC2)C1
InChIInChI=1S/C32H37N7O2/c1-4-28(40)39-19-32(20-39)11-15-38(16-12-32)30-24-7-6-22(29-21(2)5-8-26-25(29)18-33-36-26)17-27(24)34-31(35-30)41-23-9-13-37(3)14-10-23/h4-8,17-18,23H,1,9-16,19-20H2,2-3H3,(H,33,36)
InChIKeyURPIBQGOUUKKSN-UHFFFAOYSA-N
XLogP4.57
TPSA90.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.70
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (CID 155683653) is 1-[7-[7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc(OC4CCN(C)CC4)nc4cc(-c5c(C)ccc6[nH]ncc56)ccc34)CC2)C1.
What is the InChIKey of 1-[7-[7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?
The InChIKey is URPIBQGOUUKKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O2/c1-4-28(40)39-19-32(20-39)11-15-38(16-12-32)30-24-7-6-22(29-21(2)5-8-26-25(29)18-33-36-26)17-27(24)34-31(35-30)41-23-9-13-37(3)14-10-23/h4-8,17-18,23H,1,9-16,19-20H2,2-3H3,(H,33,36).
What are the key properties of 1-[7-[7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?
1-[7-[7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one has a molecular weight of 551.70 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 155683653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).