(1'S,2S,4'S)-7'-(5-methylpyrazine-2-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one

C19H19N5O2 — CID 98058590

IUPAC(1'S,2S,4'S)-7'-(5-methylpyrazine-2-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one
SMILESCc1cnc(C(=O)N2[C@H]3CC[C@H]2[C@]2(C3)NC(=O)c3ccccc3N2)cn1
InChIInChI=1S/C19H19N5O2/c1-11-9-21-15(10-20-11)18(26)24-12-6-7-16(24)19(8-12)22-14-5-3-2-4-13(14)17(25)23-19/h2-5,9-10,12,16,22H,6-8H2,1H3,(H,23,25)/t12-,16-,19-/m0/s1
InChIKeyPKVUSFNXLNWUNH-UVIMBBFXSA-N
MW349.39 g/mol
LogP1.71
Rot. Bonds1

About (1'S,2S,4'S)-7'-(5-methylpyrazine-2-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one

(1'S,2S,4'S)-7'-(5-methylpyrazine-2-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one (PubChem CID 98058590) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is (1'S,2S,4'S)-7'-(5-methylpyrazine-2-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one.

Molecular Properties

Compound Name(1'S,2S,4'S)-7'-(5-methylpyrazine-2-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one
PubChem CID98058590
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name(1'S,2S,4'S)-7'-(5-methylpyrazine-2-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one
SMILESCc1cnc(C(=O)N2[C@H]3CC[C@H]2[C@]2(C3)NC(=O)c3ccccc3N2)cn1
InChIInChI=1S/C19H19N5O2/c1-11-9-21-15(10-20-11)18(26)24-12-6-7-16(24)19(8-12)22-14-5-3-2-4-13(14)17(25)23-19/h2-5,9-10,12,16,22H,6-8H2,1H3,(H,23,25)/t12-,16-,19-/m0/s1
InChIKeyPKVUSFNXLNWUNH-UVIMBBFXSA-N
XLogP1.71
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1'S,2S,4'S)-7'-(5-methylpyrazine-2-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,2S,4'S)-7'-(5-methylpyrazine-2-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one?
The IUPAC name of (1'S,2S,4'S)-7'-(5-methylpyrazine-2-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one (CID 98058590) is (1'S,2S,4'S)-7'-(5-methylpyrazine-2-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one.
What is the SMILES notation for (1'S,2S,4'S)-7'-(5-methylpyrazine-2-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one?
The canonical SMILES for (1'S,2S,4'S)-7'-(5-methylpyrazine-2-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one is Cc1cnc(C(=O)N2[C@H]3CC[C@H]2[C@]2(C3)NC(=O)c3ccccc3N2)cn1.
What is the InChIKey of (1'S,2S,4'S)-7'-(5-methylpyrazine-2-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one?
The InChIKey is PKVUSFNXLNWUNH-UVIMBBFXSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-11-9-21-15(10-20-11)18(26)24-12-6-7-16(24)19(8-12)22-14-5-3-2-4-13(14)17(25)23-19/h2-5,9-10,12,16,22H,6-8H2,1H3,(H,23,25)/t12-,16-,19-/m0/s1.
What are the key properties of (1'S,2S,4'S)-7'-(5-methylpyrazine-2-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one?
(1'S,2S,4'S)-7'-(5-methylpyrazine-2-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one has a molecular weight of 349.39 g/mol, XLogP of 1.71, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2S,4'S)-7'-(5-methylpyrazine-2-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one is sourced from PubChem (CID 98058590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).