[2-(4-cyclobutylpiperazin-1-yl)-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocin-7-yl]-(2-phenylphenyl)methanone

C30H35N5O — CID 143595587

IUPAC[2-(4-cyclobutylpiperazin-1-yl)-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocin-7-yl]-(2-phenylphenyl)methanone
SMILESO=C(c1ccccc1-c1ccccc1)N1CCCc2nc(N3CCN(C4CCC4)CC3)ncc2CC1
InChIInChI=1S/C30H35N5O/c36-29(27-13-5-4-12-26(27)23-8-2-1-3-9-23)34-16-7-14-28-24(15-17-34)22-31-30(32-28)35-20-18-33(19-21-35)25-10-6-11-25/h1-5,8-9,12-13,22,25H,6-7,10-11,14-21H2
InChIKeyPIIATNUFHPBPII-UHFFFAOYSA-N
MW481.64 g/mol
LogP4.45
Rot. Bonds4

About [2-(4-cyclobutylpiperazin-1-yl)-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocin-7-yl]-(2-phenylphenyl)methanone

[2-(4-cyclobutylpiperazin-1-yl)-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocin-7-yl]-(2-phenylphenyl)methanone (PubChem CID 143595587) has the molecular formula C30H35N5O and a molecular weight of 481.64 g/mol. Its IUPAC name is [2-(4-cyclobutylpiperazin-1-yl)-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocin-7-yl]-(2-phenylphenyl)methanone.

Molecular Properties

Compound Name[2-(4-cyclobutylpiperazin-1-yl)-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocin-7-yl]-(2-phenylphenyl)methanone
PubChem CID143595587
Molecular FormulaC30H35N5O
Molecular Weight481.64 g/mol
Exact Mass481.28
IUPAC Name[2-(4-cyclobutylpiperazin-1-yl)-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocin-7-yl]-(2-phenylphenyl)methanone
SMILESO=C(c1ccccc1-c1ccccc1)N1CCCc2nc(N3CCN(C4CCC4)CC3)ncc2CC1
InChIInChI=1S/C30H35N5O/c36-29(27-13-5-4-12-26(27)23-8-2-1-3-9-23)34-16-7-14-28-24(15-17-34)22-31-30(32-28)35-20-18-33(19-21-35)25-10-6-11-25/h1-5,8-9,12-13,22,25H,6-7,10-11,14-21H2
InChIKeyPIIATNUFHPBPII-UHFFFAOYSA-N
XLogP4.45
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-cyclobutylpiperazin-1-yl)-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocin-7-yl]-(2-phenylphenyl)methanone?
The IUPAC name of [2-(4-cyclobutylpiperazin-1-yl)-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocin-7-yl]-(2-phenylphenyl)methanone (CID 143595587) is [2-(4-cyclobutylpiperazin-1-yl)-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocin-7-yl]-(2-phenylphenyl)methanone.
What is the SMILES notation for [2-(4-cyclobutylpiperazin-1-yl)-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocin-7-yl]-(2-phenylphenyl)methanone?
The canonical SMILES for [2-(4-cyclobutylpiperazin-1-yl)-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocin-7-yl]-(2-phenylphenyl)methanone is O=C(c1ccccc1-c1ccccc1)N1CCCc2nc(N3CCN(C4CCC4)CC3)ncc2CC1.
What is the InChIKey of [2-(4-cyclobutylpiperazin-1-yl)-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocin-7-yl]-(2-phenylphenyl)methanone?
The InChIKey is PIIATNUFHPBPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O/c36-29(27-13-5-4-12-26(27)23-8-2-1-3-9-23)34-16-7-14-28-24(15-17-34)22-31-30(32-28)35-20-18-33(19-21-35)25-10-6-11-25/h1-5,8-9,12-13,22,25H,6-7,10-11,14-21H2.
What are the key properties of [2-(4-cyclobutylpiperazin-1-yl)-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocin-7-yl]-(2-phenylphenyl)methanone?
[2-(4-cyclobutylpiperazin-1-yl)-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocin-7-yl]-(2-phenylphenyl)methanone has a molecular weight of 481.64 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclobutylpiperazin-1-yl)-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocin-7-yl]-(2-phenylphenyl)methanone is sourced from PubChem (CID 143595587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).