N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C23H21N5O2 — CID 118673621

IUPACN-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESO=C(NC1CC2(C1)CC(c1n[nH]c(=O)c3ccccc13)C2)c1cc2cccnc2[nH]1
InChIInChI=1S/C23H21N5O2/c29-21-17-6-2-1-5-16(17)19(27-28-21)14-9-23(10-14)11-15(12-23)25-22(30)18-8-13-4-3-7-24-20(13)26-18/h1-8,14-15H,9-12H2,(H,24,26)(H,25,30)(H,28,29)
InChIKeyGASJKUMKBZMOPO-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.26
Rot. Bonds3

About N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 118673621) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID118673621
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC NameN-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESO=C(NC1CC2(C1)CC(c1n[nH]c(=O)c3ccccc13)C2)c1cc2cccnc2[nH]1
InChIInChI=1S/C23H21N5O2/c29-21-17-6-2-1-5-16(17)19(27-28-21)14-9-23(10-14)11-15(12-23)25-22(30)18-8-13-4-3-7-24-20(13)26-18/h1-8,14-15H,9-12H2,(H,24,26)(H,25,30)(H,28,29)
InChIKeyGASJKUMKBZMOPO-UHFFFAOYSA-N
XLogP3.26
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-2-carboxamide
CID 118673656
N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]imidazo[1,2-a]pyridine-3-carboxamide
CID 118673634
1-methyl-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]indole-6-carboxamide
CID 118673755
1-methyl-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]indazole-6-carboxamide
CID 118673697
3-(1H-imidazol-5-yl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]benzamide
CID 118673690
4-(2-hydroxyspiro[3.3]heptan-6-yl)-2H-phthalazin-1-one
CID 118661389
4-ethoxy-5-oxo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carboxamide
CID 118673747
1-(2-hydroxy-2-methylpropyl)-7-oxo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]imidazo[1,2-a]pyridine-3-carboxamide
CID 118673719
6-(2-hydroxypropan-2-yl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 118673553
6-methylsulfonyl-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 118673588
1-oxo-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-2H-isoquinoline-3-carboxamide
CID 95580335
5-chloro-6-oxo-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-1H-pyridine-3-carboxamide
CID 134286643

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 118673621) is N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is O=C(NC1CC2(C1)CC(c1n[nH]c(=O)c3ccccc13)C2)c1cc2cccnc2[nH]1.
What is the InChIKey of N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is GASJKUMKBZMOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c29-21-17-6-2-1-5-16(17)19(27-28-21)14-9-23(10-14)11-15(12-23)25-22(30)18-8-13-4-3-7-24-20(13)26-18/h1-8,14-15H,9-12H2,(H,24,26)(H,25,30)(H,28,29).
What are the key properties of N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 3.26, 3 rotatable bonds, 3 hydrogen bond donors, and 4 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]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 118673621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).