6-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-2-(2-hydroxyethyl)phthalazin-1-one

C27H33N5O3 — CID 138656433

IUPAC6-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-2-(2-hydroxyethyl)phthalazin-1-one
SMILESCCCN(CCC)C(O)C1=Cc2ccc(-c3ccc4c(=O)n(CCO)ncc4c3)cc2N=C(N)C1
InChIInChI=1S/C27H33N5O3/c1-3-9-31(10-4-2)26(34)21-14-20-6-5-19(15-24(20)30-25(28)16-21)18-7-8-23-22(13-18)17-29-32(11-12-33)27(23)35/h5-8,13-15,17,26,33-34H,3-4,9-12,16H2,1-2H3,(H2,28,30)
InChIKeyNSNNZNDMQRZFGL-UHFFFAOYSA-N
MW475.59 g/mol
LogP3.27
Rot. Bonds9

About 6-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-2-(2-hydroxyethyl)phthalazin-1-one

6-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-2-(2-hydroxyethyl)phthalazin-1-one (PubChem CID 138656433) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 6-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-2-(2-hydroxyethyl)phthalazin-1-one.

Molecular Properties

Compound Name6-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-2-(2-hydroxyethyl)phthalazin-1-one
PubChem CID138656433
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name6-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-2-(2-hydroxyethyl)phthalazin-1-one
SMILESCCCN(CCC)C(O)C1=Cc2ccc(-c3ccc4c(=O)n(CCO)ncc4c3)cc2N=C(N)C1
InChIInChI=1S/C27H33N5O3/c1-3-9-31(10-4-2)26(34)21-14-20-6-5-19(15-24(20)30-25(28)16-21)18-7-8-23-22(13-18)17-29-32(11-12-33)27(23)35/h5-8,13-15,17,26,33-34H,3-4,9-12,16H2,1-2H3,(H2,28,30)
InChIKeyNSNNZNDMQRZFGL-UHFFFAOYSA-N
XLogP3.27
TPSA116.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 6-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-2-(2-hydroxyethyl)phthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-2-(2-hydroxyethyl)phthalazin-1-one?
The IUPAC name of 6-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-2-(2-hydroxyethyl)phthalazin-1-one (CID 138656433) is 6-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-2-(2-hydroxyethyl)phthalazin-1-one.
What is the SMILES notation for 6-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-2-(2-hydroxyethyl)phthalazin-1-one?
The canonical SMILES for 6-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-2-(2-hydroxyethyl)phthalazin-1-one is CCCN(CCC)C(O)C1=Cc2ccc(-c3ccc4c(=O)n(CCO)ncc4c3)cc2N=C(N)C1.
What is the InChIKey of 6-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-2-(2-hydroxyethyl)phthalazin-1-one?
The InChIKey is NSNNZNDMQRZFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-3-9-31(10-4-2)26(34)21-14-20-6-5-19(15-24(20)30-25(28)16-21)18-7-8-23-22(13-18)17-29-32(11-12-33)27(23)35/h5-8,13-15,17,26,33-34H,3-4,9-12,16H2,1-2H3,(H2,28,30).
What are the key properties of 6-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-2-(2-hydroxyethyl)phthalazin-1-one?
6-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-2-(2-hydroxyethyl)phthalazin-1-one has a molecular weight of 475.59 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-2-(2-hydroxyethyl)phthalazin-1-one is sourced from PubChem (CID 138656433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).