1'-(1,3-benzodioxole-5-carbonyl)-2-cyclopropylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one

C22H23N3O4 — CID 155492985

IUPAC1'-(1,3-benzodioxole-5-carbonyl)-2-cyclopropylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
SMILESO=C(c1ccc2c(c1)OCO2)N1CCCC2(CCc3c2nc(C2CC2)[nH]c3=O)C1
InChIInChI=1S/C22H23N3O4/c26-20-15-6-8-22(18(15)23-19(24-20)13-2-3-13)7-1-9-25(11-22)21(27)14-4-5-16-17(10-14)29-12-28-16/h4-5,10,13H,1-3,6-9,11-12H2,(H,23,24,26)
InChIKeyTZKHNSMLJAHPNZ-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.50
Rot. Bonds2

About 1'-(1,3-benzodioxole-5-carbonyl)-2-cyclopropylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one

1'-(1,3-benzodioxole-5-carbonyl)-2-cyclopropylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one (PubChem CID 155492985) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 1'-(1,3-benzodioxole-5-carbonyl)-2-cyclopropylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(1,3-benzodioxole-5-carbonyl)-2-cyclopropylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
PubChem CID155492985
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name1'-(1,3-benzodioxole-5-carbonyl)-2-cyclopropylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
SMILESO=C(c1ccc2c(c1)OCO2)N1CCCC2(CCc3c2nc(C2CC2)[nH]c3=O)C1
InChIInChI=1S/C22H23N3O4/c26-20-15-6-8-22(18(15)23-19(24-20)13-2-3-13)7-1-9-25(11-22)21(27)14-4-5-16-17(10-14)29-12-28-16/h4-5,10,13H,1-3,6-9,11-12H2,(H,23,24,26)
InChIKeyTZKHNSMLJAHPNZ-UHFFFAOYSA-N
XLogP2.50
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-(1,3-benzodioxole-5-carbonyl)-2-cyclopropylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The IUPAC name of 1'-(1,3-benzodioxole-5-carbonyl)-2-cyclopropylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one (CID 155492985) is 1'-(1,3-benzodioxole-5-carbonyl)-2-cyclopropylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one.
What is the SMILES notation for 1'-(1,3-benzodioxole-5-carbonyl)-2-cyclopropylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The canonical SMILES for 1'-(1,3-benzodioxole-5-carbonyl)-2-cyclopropylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one is O=C(c1ccc2c(c1)OCO2)N1CCCC2(CCc3c2nc(C2CC2)[nH]c3=O)C1.
What is the InChIKey of 1'-(1,3-benzodioxole-5-carbonyl)-2-cyclopropylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The InChIKey is TZKHNSMLJAHPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c26-20-15-6-8-22(18(15)23-19(24-20)13-2-3-13)7-1-9-25(11-22)21(27)14-4-5-16-17(10-14)29-12-28-16/h4-5,10,13H,1-3,6-9,11-12H2,(H,23,24,26).
What are the key properties of 1'-(1,3-benzodioxole-5-carbonyl)-2-cyclopropylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
1'-(1,3-benzodioxole-5-carbonyl)-2-cyclopropylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one has a molecular weight of 393.44 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1,3-benzodioxole-5-carbonyl)-2-cyclopropylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one is sourced from PubChem (CID 155492985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).