N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(2-methylprop-2-enylamino)pentanamide

C23H25ClN4O2 — CID 23449488

IUPACN-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(2-methylprop-2-enylamino)pentanamide
SMILESC=C(C)CNCCCCC(=O)Nc1cc(-c2n[nH]c(=O)c3ccccc23)ccc1Cl
InChIInChI=1S/C23H25ClN4O2/c1-15(2)14-25-12-6-5-9-21(29)26-20-13-16(10-11-19(20)24)22-17-7-3-4-8-18(17)23(30)28-27-22/h3-4,7-8,10-11,13,25H,1,5-6,9,12,14H2,2H3,(H,26,29)(H,28,30)
InChIKeyJCQFSMJBTUTVIU-UHFFFAOYSA-N
MW424.93 g/mol
LogP4.52
Rot. Bonds9

About N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(2-methylprop-2-enylamino)pentanamide

N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(2-methylprop-2-enylamino)pentanamide (PubChem CID 23449488) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(2-methylprop-2-enylamino)pentanamide.

Molecular Properties

Compound NameN-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(2-methylprop-2-enylamino)pentanamide
PubChem CID23449488
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC NameN-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(2-methylprop-2-enylamino)pentanamide
SMILESC=C(C)CNCCCCC(=O)Nc1cc(-c2n[nH]c(=O)c3ccccc23)ccc1Cl
InChIInChI=1S/C23H25ClN4O2/c1-15(2)14-25-12-6-5-9-21(29)26-20-13-16(10-11-19(20)24)22-17-7-3-4-8-18(17)23(30)28-27-22/h3-4,7-8,10-11,13,25H,1,5-6,9,12,14H2,2H3,(H,26,29)(H,28,30)
InChIKeyJCQFSMJBTUTVIU-UHFFFAOYSA-N
XLogP4.52
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(fluoromethylamino)pentanamide;hydrochloride
CID 142651577
5-(2-methylprop-2-enylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449725
N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(cyclohexylamino)pentanamide
CID 23449476
N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(cyclopentylamino)pentanamide;hydrochloride
CID 23449737
N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-morpholin-4-ylpentanamide;hydrochloride
CID 23449463
N-[2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-pyrrolidin-1-ylpentanamide
CID 23449484
5-(tert-butylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449435
4-(dimethylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide
CID 23449483
7-amino-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]heptanamide
CID 23449614
4-cyano-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide
CID 23449518
5-[ethyl(methyl)amino]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449430
N-[2-chloro-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide
CID 59825247

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(2-methylprop-2-enylamino)pentanamide?
The IUPAC name of N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(2-methylprop-2-enylamino)pentanamide (CID 23449488) is N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(2-methylprop-2-enylamino)pentanamide.
What is the SMILES notation for N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(2-methylprop-2-enylamino)pentanamide?
The canonical SMILES for N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(2-methylprop-2-enylamino)pentanamide is C=C(C)CNCCCCC(=O)Nc1cc(-c2n[nH]c(=O)c3ccccc23)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(2-methylprop-2-enylamino)pentanamide?
The InChIKey is JCQFSMJBTUTVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c1-15(2)14-25-12-6-5-9-21(29)26-20-13-16(10-11-19(20)24)22-17-7-3-4-8-18(17)23(30)28-27-22/h3-4,7-8,10-11,13,25H,1,5-6,9,12,14H2,2H3,(H,26,29)(H,28,30).
What are the key properties of N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(2-methylprop-2-enylamino)pentanamide?
N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(2-methylprop-2-enylamino)pentanamide has a molecular weight of 424.93 g/mol, XLogP of 4.52, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(2-methylprop-2-enylamino)pentanamide is sourced from PubChem (CID 23449488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).