N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-(prop-2-enoxymethyl)pyrazolo[1,5-a]pyridine-3-carboxamide

C27H27N5O3 — CID 118673547

IUPACN-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-(prop-2-enoxymethyl)pyrazolo[1,5-a]pyridine-3-carboxamide
SMILESC=CCOCc1ccc2c(C(=O)NC3CC4(C3)CC(c3n[nH]c(=O)c5ccccc35)C4)cnn2c1
InChIInChI=1S/C27H27N5O3/c1-2-9-35-16-17-7-8-23-22(14-28-32(23)15-17)25(33)29-19-12-27(13-19)10-18(11-27)24-20-5-3-4-6-21(20)26(34)31-30-24/h2-8,14-15,18-19H,1,9-13,16H2,(H,29,33)(H,31,34)
InChIKeyAEMWXVDKBKOESW-UHFFFAOYSA-N
MW469.55 g/mol
LogP3.73
Rot. Bonds7

About N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-(prop-2-enoxymethyl)pyrazolo[1,5-a]pyridine-3-carboxamide

N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-(prop-2-enoxymethyl)pyrazolo[1,5-a]pyridine-3-carboxamide (PubChem CID 118673547) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-(prop-2-enoxymethyl)pyrazolo[1,5-a]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-(prop-2-enoxymethyl)pyrazolo[1,5-a]pyridine-3-carboxamide
PubChem CID118673547
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC NameN-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-(prop-2-enoxymethyl)pyrazolo[1,5-a]pyridine-3-carboxamide
SMILESC=CCOCc1ccc2c(C(=O)NC3CC4(C3)CC(c3n[nH]c(=O)c5ccccc35)C4)cnn2c1
InChIInChI=1S/C27H27N5O3/c1-2-9-35-16-17-7-8-23-22(14-28-32(23)15-17)25(33)29-19-12-27(13-19)10-18(11-27)24-20-5-3-4-6-21(20)26(34)31-30-24/h2-8,14-15,18-19H,1,9-13,16H2,(H,29,33)(H,31,34)
InChIKeyAEMWXVDKBKOESW-UHFFFAOYSA-N
XLogP3.73
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-(prop-2-enoxymethyl)pyrazolo[1,5-a]pyridine-3-carboxamide?
The IUPAC name of N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-(prop-2-enoxymethyl)pyrazolo[1,5-a]pyridine-3-carboxamide (CID 118673547) is N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-(prop-2-enoxymethyl)pyrazolo[1,5-a]pyridine-3-carboxamide.
What is the SMILES notation for N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-(prop-2-enoxymethyl)pyrazolo[1,5-a]pyridine-3-carboxamide?
The canonical SMILES for N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-(prop-2-enoxymethyl)pyrazolo[1,5-a]pyridine-3-carboxamide is C=CCOCc1ccc2c(C(=O)NC3CC4(C3)CC(c3n[nH]c(=O)c5ccccc35)C4)cnn2c1.
What is the InChIKey of N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-(prop-2-enoxymethyl)pyrazolo[1,5-a]pyridine-3-carboxamide?
The InChIKey is AEMWXVDKBKOESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-2-9-35-16-17-7-8-23-22(14-28-32(23)15-17)25(33)29-19-12-27(13-19)10-18(11-27)24-20-5-3-4-6-21(20)26(34)31-30-24/h2-8,14-15,18-19H,1,9-13,16H2,(H,29,33)(H,31,34).
What are the key properties of N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-(prop-2-enoxymethyl)pyrazolo[1,5-a]pyridine-3-carboxamide?
N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-(prop-2-enoxymethyl)pyrazolo[1,5-a]pyridine-3-carboxamide has a molecular weight of 469.55 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-(prop-2-enoxymethyl)pyrazolo[1,5-a]pyridine-3-carboxamide is sourced from PubChem (CID 118673547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).