5-methyl-4'-piperazin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-2'-carboxylic acid

C22H26N4O3 — CID 163374795

IUPAC5-methyl-4'-piperazin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-2'-carboxylic acid
SMILESCc1cccc2c1C1(CCC2)CCc2c(nc(C(=O)O)nc2N2CCNCC2)O1
InChIInChI=1S/C22H26N4O3/c1-14-4-2-5-15-6-3-8-22(17(14)15)9-7-16-19(26-12-10-23-11-13-26)24-18(21(27)28)25-20(16)29-22/h2,4-5,23H,3,6-13H2,1H3,(H,27,28)
InChIKeyHHODHMHAHVHWJH-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.45
Rot. Bonds2

About 5-methyl-4'-piperazin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-2'-carboxylic acid

5-methyl-4'-piperazin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-2'-carboxylic acid (PubChem CID 163374795) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 5-methyl-4'-piperazin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-2'-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4'-piperazin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-2'-carboxylic acid
PubChem CID163374795
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name5-methyl-4'-piperazin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-2'-carboxylic acid
SMILESCc1cccc2c1C1(CCC2)CCc2c(nc(C(=O)O)nc2N2CCNCC2)O1
InChIInChI=1S/C22H26N4O3/c1-14-4-2-5-15-6-3-8-22(17(14)15)9-7-16-19(26-12-10-23-11-13-26)24-18(21(27)28)25-20(16)29-22/h2,4-5,23H,3,6-13H2,1H3,(H,27,28)
InChIKeyHHODHMHAHVHWJH-UHFFFAOYSA-N
XLogP2.45
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4'-piperazin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-2'-carboxylic acid?
The IUPAC name of 5-methyl-4'-piperazin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-2'-carboxylic acid (CID 163374795) is 5-methyl-4'-piperazin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-2'-carboxylic acid.
What is the SMILES notation for 5-methyl-4'-piperazin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-2'-carboxylic acid?
The canonical SMILES for 5-methyl-4'-piperazin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-2'-carboxylic acid is Cc1cccc2c1C1(CCC2)CCc2c(nc(C(=O)O)nc2N2CCNCC2)O1.
What is the InChIKey of 5-methyl-4'-piperazin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-2'-carboxylic acid?
The InChIKey is HHODHMHAHVHWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-14-4-2-5-15-6-3-8-22(17(14)15)9-7-16-19(26-12-10-23-11-13-26)24-18(21(27)28)25-20(16)29-22/h2,4-5,23H,3,6-13H2,1H3,(H,27,28).
What are the key properties of 5-methyl-4'-piperazin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-2'-carboxylic acid?
5-methyl-4'-piperazin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-2'-carboxylic acid has a molecular weight of 394.48 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4'-piperazin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-2'-carboxylic acid is sourced from PubChem (CID 163374795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).