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

C25H29ClN4O2 — CID 23449476

IUPACN-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(cyclohexylamino)pentanamide
SMILESO=C(CCCCNC1CCCCC1)Nc1cc(-c2n[nH]c(=O)c3ccccc23)ccc1Cl
InChIInChI=1S/C25H29ClN4O2/c26-21-14-13-17(24-19-10-4-5-11-20(19)25(32)30-29-24)16-22(21)28-23(31)12-6-7-15-27-18-8-2-1-3-9-18/h4-5,10-11,13-14,16,18,27H,1-3,6-9,12,15H2,(H,28,31)(H,30,32)
InChIKeyHZJFJLFIDMUCIR-UHFFFAOYSA-N
MW452.99 g/mol
LogP5.27
Rot. Bonds8

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

N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(cyclohexylamino)pentanamide (PubChem CID 23449476) has the molecular formula C25H29ClN4O2 and a molecular weight of 452.99 g/mol. Its IUPAC name is N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(cyclohexylamino)pentanamide.

Molecular Properties

Compound NameN-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(cyclohexylamino)pentanamide
PubChem CID23449476
Molecular FormulaC25H29ClN4O2
Molecular Weight452.99 g/mol
Exact Mass452.20
IUPAC NameN-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(cyclohexylamino)pentanamide
SMILESO=C(CCCCNC1CCCCC1)Nc1cc(-c2n[nH]c(=O)c3ccccc23)ccc1Cl
InChIInChI=1S/C25H29ClN4O2/c26-21-14-13-17(24-19-10-4-5-11-20(19)25(32)30-29-24)16-22(21)28-23(31)12-6-7-15-27-18-8-2-1-3-9-18/h4-5,10-11,13-14,16,18,27H,1-3,6-9,12,15H2,(H,28,31)(H,30,32)
InChIKeyHZJFJLFIDMUCIR-UHFFFAOYSA-N
XLogP5.27
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.99
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-(fluoromethylamino)pentanamide;hydrochloride
CID 142651577
N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(2-methylprop-2-enylamino)pentanamide
CID 23449488
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
3-(cyclopentylamino)-N-(2,5-dichlorophenyl)propanamide
CID 109013761
5-(tert-butylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449435
7-amino-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]heptanamide
CID 23449614
5-(2-methylprop-2-enylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449725
4-(dimethylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide
CID 23449483
4-cyano-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide
CID 23449518
4-(3-chloro-4-methylphenyl)-2H-phthalazin-1-one
CID 106520396

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(cyclohexylamino)pentanamide?
The IUPAC name of N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(cyclohexylamino)pentanamide (CID 23449476) is N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(cyclohexylamino)pentanamide.
What is the SMILES notation for N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(cyclohexylamino)pentanamide?
The canonical SMILES for N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(cyclohexylamino)pentanamide is O=C(CCCCNC1CCCCC1)Nc1cc(-c2n[nH]c(=O)c3ccccc23)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(cyclohexylamino)pentanamide?
The InChIKey is HZJFJLFIDMUCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O2/c26-21-14-13-17(24-19-10-4-5-11-20(19)25(32)30-29-24)16-22(21)28-23(31)12-6-7-15-27-18-8-2-1-3-9-18/h4-5,10-11,13-14,16,18,27H,1-3,6-9,12,15H2,(H,28,31)(H,30,32).
What are the key properties of N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(cyclohexylamino)pentanamide?
N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(cyclohexylamino)pentanamide has a molecular weight of 452.99 g/mol, XLogP of 5.27, 8 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-(cyclohexylamino)pentanamide is sourced from PubChem (CID 23449476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).