6-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)hexan-1-one

About 6-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)hexan-1-one

6-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)hexan-1-one (PubChem CID 137212774) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is 6-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)hexan-1-one.

Molecular Properties

Compound Name	6-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)hexan-1-one
PubChem CID	137212774
Molecular Formula	C28H36N6O3
Molecular Weight	504.64 g/mol
Exact Mass	504.28
IUPAC Name	6-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)hexan-1-one
SMILES	Cn1ncc2c1Nc1ccccc1N(C(=O)CCCCCN1CCN(Cc3cc(O)cc(O)c3)CC1)C2
InChI	InChI=1S/C28H36N6O3/c1-31-28-22(18-29-31)20-34(26-8-5-4-7-25(26)30-28)27(37)9-3-2-6-10-32-11-13-33(14-12-32)19-21-15-23(35)17-24(36)16-21/h4-5,7-8,15-18,30,35-36H,2-3,6,9-14,19-20H2,1H3
InChIKey	HRENYLUIHAWKOD-UHFFFAOYSA-N
XLogP	3.80
TPSA	97.10 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)hexan-1-one?

The IUPAC name of 6-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)hexan-1-one (CID 137212774) is 6-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)hexan-1-one.

What is the SMILES notation for 6-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)hexan-1-one?

The canonical SMILES for 6-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)hexan-1-one is Cn1ncc2c1Nc1ccccc1N(C(=O)CCCCCN1CCN(Cc3cc(O)cc(O)c3)CC1)C2.

What is the InChIKey of 6-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)hexan-1-one?

The InChIKey is HRENYLUIHAWKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-31-28-22(18-29-31)20-34(26-8-5-4-7-25(26)30-28)27(37)9-3-2-6-10-32-11-13-33(14-12-32)19-21-15-23(35)17-24(36)16-21/h4-5,7-8,15-18,30,35-36H,2-3,6,9-14,19-20H2,1H3.

What are the key properties of 6-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)hexan-1-one?

6-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)hexan-1-one has a molecular weight of 504.64 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)hexan-1-one is sourced from PubChem (CID 137212774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).