8-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)octan-1-one

About 8-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)octan-1-one

8-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)octan-1-one (PubChem CID 137212776) has the molecular formula C30H40N6O3 and a molecular weight of 532.69 g/mol. Its IUPAC name is 8-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)octan-1-one.

Molecular Properties

Compound Name	8-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)octan-1-one
PubChem CID	137212776
Molecular Formula	C30H40N6O3
Molecular Weight	532.69 g/mol
Exact Mass	532.32
IUPAC Name	8-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)octan-1-one
SMILES	Cn1ncc2c1Nc1ccccc1N(C(=O)CCCCCCCN1CCN(Cc3cc(O)cc(O)c3)CC1)C2
InChI	InChI=1S/C30H40N6O3/c1-33-30-24(20-31-33)22-36(28-10-7-6-9-27(28)32-30)29(39)11-5-3-2-4-8-12-34-13-15-35(16-14-34)21-23-17-25(37)19-26(38)18-23/h6-7,9-10,17-20,32,37-38H,2-5,8,11-16,21-22H2,1H3
InChIKey	PBYCSFCOYVZDBM-UHFFFAOYSA-N
XLogP	4.58
TPSA	97.10 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	4.58
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 8-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)octan-1-one?

The IUPAC name of 8-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)octan-1-one (CID 137212776) is 8-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)octan-1-one.

What is the SMILES notation for 8-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)octan-1-one?

The canonical SMILES for 8-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)octan-1-one is Cn1ncc2c1Nc1ccccc1N(C(=O)CCCCCCCN1CCN(Cc3cc(O)cc(O)c3)CC1)C2.

What is the InChIKey of 8-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)octan-1-one?

The InChIKey is PBYCSFCOYVZDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O3/c1-33-30-24(20-31-33)22-36(28-10-7-6-9-27(28)32-30)29(39)11-5-3-2-4-8-12-34-13-15-35(16-14-34)21-23-17-25(37)19-26(38)18-23/h6-7,9-10,17-20,32,37-38H,2-5,8,11-16,21-22H2,1H3.

What are the key properties of 8-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)octan-1-one?

8-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)octan-1-one has a molecular weight of 532.69 g/mol, XLogP of 4.58, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)octan-1-one is sourced from PubChem (CID 137212776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).