2-tert-butyl-1'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one

C22H29N5O2 — CID 154564858

IUPAC2-tert-butyl-1'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CCC21CCCN(C(=O)c2n[nH]c3c2CCC3)C1
InChIInChI=1S/C22H29N5O2/c1-21(2,3)20-23-17-14(18(28)24-20)8-10-22(17)9-5-11-27(12-22)19(29)16-13-6-4-7-15(13)25-26-16/h4-12H2,1-3H3,(H,25,26)(H,23,24,28)
InChIKeyWBNXBOWMOSRYQJ-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.40
Rot. Bonds1

About 2-tert-butyl-1'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one

2-tert-butyl-1'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one (PubChem CID 154564858) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-tert-butyl-1'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one.

Molecular Properties

Compound Name2-tert-butyl-1'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
PubChem CID154564858
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name2-tert-butyl-1'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CCC21CCCN(C(=O)c2n[nH]c3c2CCC3)C1
InChIInChI=1S/C22H29N5O2/c1-21(2,3)20-23-17-14(18(28)24-20)8-10-22(17)9-5-11-27(12-22)19(29)16-13-6-4-7-15(13)25-26-16/h4-12H2,1-3H3,(H,25,26)(H,23,24,28)
InChIKeyWBNXBOWMOSRYQJ-UHFFFAOYSA-N
XLogP2.40
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-tert-butyl-1'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The IUPAC name of 2-tert-butyl-1'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one (CID 154564858) is 2-tert-butyl-1'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one.
What is the SMILES notation for 2-tert-butyl-1'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The canonical SMILES for 2-tert-butyl-1'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one is CC(C)(C)c1nc2c(c(=O)[nH]1)CCC21CCCN(C(=O)c2n[nH]c3c2CCC3)C1.
What is the InChIKey of 2-tert-butyl-1'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The InChIKey is WBNXBOWMOSRYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-21(2,3)20-23-17-14(18(28)24-20)8-10-22(17)9-5-11-27(12-22)19(29)16-13-6-4-7-15(13)25-26-16/h4-12H2,1-3H3,(H,25,26)(H,23,24,28).
What are the key properties of 2-tert-butyl-1'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
2-tert-butyl-1'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one has a molecular weight of 395.51 g/mol, XLogP of 2.40, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one is sourced from PubChem (CID 154564858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).