N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-6-pyrrolidin-1-ylhexanamide

C24H32N4O2 — CID 10150883

IUPACN-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-6-pyrrolidin-1-ylhexanamide
SMILESO=C(CCCCCN1CCCC1)Nc1cccc(-c2n[nH]c(=O)c3c2CCCC3)c1
InChIInChI=1S/C24H32N4O2/c29-22(13-2-1-5-14-28-15-6-7-16-28)25-19-10-8-9-18(17-19)23-20-11-3-4-12-21(20)24(30)27-26-23/h8-10,17H,1-7,11-16H2,(H,25,29)(H,27,30)
InChIKeyQYTYZBXHPSJDGS-UHFFFAOYSA-N
MW408.55 g/mol
LogP3.91
Rot. Bonds8

About N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-6-pyrrolidin-1-ylhexanamide

N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-6-pyrrolidin-1-ylhexanamide (PubChem CID 10150883) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-6-pyrrolidin-1-ylhexanamide.

Molecular Properties

Compound NameN-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-6-pyrrolidin-1-ylhexanamide
PubChem CID10150883
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC NameN-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-6-pyrrolidin-1-ylhexanamide
SMILESO=C(CCCCCN1CCCC1)Nc1cccc(-c2n[nH]c(=O)c3c2CCCC3)c1
InChIInChI=1S/C24H32N4O2/c29-22(13-2-1-5-14-28-15-6-7-16-28)25-19-10-8-9-18(17-19)23-20-11-3-4-12-21(20)24(30)27-26-23/h8-10,17H,1-7,11-16H2,(H,25,29)(H,27,30)
InChIKeyQYTYZBXHPSJDGS-UHFFFAOYSA-N
XLogP3.91
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-morpholin-4-yl-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]propanamide
CID 66965535
4-hydroxy-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]butanamide
CID 10193372
methanesulfonic acid;5-(methylamino)-N-[3-(4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyridazin-1-yl)phenyl]pentanamide
CID 87217859
5-(dimethylamino)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]pentanamide;methanesulfonic acid
CID 87217734
N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-4-(prop-2-ynylamino)butanamide;hydrochloride
CID 87217834
N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide
CID 10214778
N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-thiomorpholin-4-ylpentanamide
CID 23449742
2-(cyclobutylamino)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide
CID 10236998
2-(2-chloroethoxy)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide
CID 66965532
5-[3-(methoxymethyl)piperidin-1-yl]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449738
7-amino-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]heptanamide
CID 23449614
5-(4-methoxypiperidin-1-yl)-N-[3-(5,6,7,8-tetrahydrophthalazin-1-yl)phenyl]pentanamide
CID 141076818

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-6-pyrrolidin-1-ylhexanamide?
The IUPAC name of N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-6-pyrrolidin-1-ylhexanamide (CID 10150883) is N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-6-pyrrolidin-1-ylhexanamide.
What is the SMILES notation for N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-6-pyrrolidin-1-ylhexanamide?
The canonical SMILES for N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-6-pyrrolidin-1-ylhexanamide is O=C(CCCCCN1CCCC1)Nc1cccc(-c2n[nH]c(=O)c3c2CCCC3)c1.
What is the InChIKey of N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-6-pyrrolidin-1-ylhexanamide?
The InChIKey is QYTYZBXHPSJDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2/c29-22(13-2-1-5-14-28-15-6-7-16-28)25-19-10-8-9-18(17-19)23-20-11-3-4-12-21(20)24(30)27-26-23/h8-10,17H,1-7,11-16H2,(H,25,29)(H,27,30).
What are the key properties of N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-6-pyrrolidin-1-ylhexanamide?
N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-6-pyrrolidin-1-ylhexanamide has a molecular weight of 408.55 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-6-pyrrolidin-1-ylhexanamide is sourced from PubChem (CID 10150883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).