7-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)heptan-1-one

C29H38N6O3 — CID 137212775

About 7-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)heptan-1-one

7-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)heptan-1-one (PubChem CID 137212775) has the molecular formula C29H38N6O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is 7-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)heptan-1-one.

Molecular Properties

• Compound Name: 7-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)heptan-1-one
• PubChem CID: 137212775
• Molecular Formula: C29H38N6O3
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.30
• IUPAC Name: 7-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)heptan-1-one
• SMILES: Cn1ncc2c1Nc1ccccc1N(C(=O)CCCCCCN1CCN(Cc3cc(O)cc(O)c3)CC1)C2
• InChI: InChI=1S/C29H38N6O3/c1-32-29-23(19-30-32)21-35(27-9-6-5-8-26(27)31-29)28(38)10-4-2-3-7-11-33-12-14-34(15-13-33)20-22-16-24(36)18-25(37)17-22/h5-6,8-9,16-19,31,36-37H,2-4,7,10-15,20-21H2,1H3
• InChIKey: UUHHPKDLEFNZAP-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 97.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)heptan-1-one?

The IUPAC name of 7-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)heptan-1-one (CID 137212775) is 7-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)heptan-1-one.

What is the SMILES notation for 7-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)heptan-1-one?

The canonical SMILES for 7-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)heptan-1-one is Cn1ncc2c1Nc1ccccc1N(C(=O)CCCCCCN1CCN(Cc3cc(O)cc(O)c3)CC1)C2.

What is the InChIKey of 7-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)heptan-1-one?

The InChIKey is UUHHPKDLEFNZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O3/c1-32-29-23(19-30-32)21-35(27-9-6-5-8-26(27)31-29)28(38)10-4-2-3-7-11-33-12-14-34(15-13-33)20-22-16-24(36)18-25(37)17-22/h5-6,8-9,16-19,31,36-37H,2-4,7,10-15,20-21H2,1H3.

What are the key properties of 7-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)heptan-1-one?

7-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)heptan-1-one has a molecular weight of 518.66 g/mol, XLogP of 4.19, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)heptan-1-one is sourced from PubChem (CID 137212775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).