N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-oxo-3-phenylphthalazine-1-carboxamide

C30H33N5O2 — CID 55662661

IUPACN-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-oxo-3-phenylphthalazine-1-carboxamide
SMILESCc1cccc(N2CCN(CCC(C)NC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)CC2)c1
InChIInChI=1S/C30H33N5O2/c1-22-9-8-12-25(21-22)34-19-17-33(18-20-34)16-15-23(2)31-29(36)28-26-13-6-7-14-27(26)30(37)35(32-28)24-10-4-3-5-11-24/h3-14,21,23H,15-20H2,1-2H3,(H,31,36)
InChIKeyJYRLGWIWRQATOG-UHFFFAOYSA-N
MW495.63 g/mol
LogP4.02
Rot. Bonds7

About N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-oxo-3-phenylphthalazine-1-carboxamide

N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-oxo-3-phenylphthalazine-1-carboxamide (PubChem CID 55662661) has the molecular formula C30H33N5O2 and a molecular weight of 495.63 g/mol. Its IUPAC name is N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-oxo-3-phenylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-oxo-3-phenylphthalazine-1-carboxamide
PubChem CID55662661
Molecular FormulaC30H33N5O2
Molecular Weight495.63 g/mol
Exact Mass495.26
IUPAC NameN-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-oxo-3-phenylphthalazine-1-carboxamide
SMILESCc1cccc(N2CCN(CCC(C)NC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)CC2)c1
InChIInChI=1S/C30H33N5O2/c1-22-9-8-12-25(21-22)34-19-17-33(18-20-34)16-15-23(2)31-29(36)28-26-13-6-7-14-27(26)30(37)35(32-28)24-10-4-3-5-11-24/h3-14,21,23H,15-20H2,1-2H3,(H,31,36)
InChIKeyJYRLGWIWRQATOG-UHFFFAOYSA-N
XLogP4.02
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-oxoquinoline-4-carboxamide
CID 55762459
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]thiophene-2-carboxamide
CID 55662630
3-methyl-N-[(2S)-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 51956469
2-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55969249
N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 18269661
trans-(1S,2S)-2-methyl-N-[(2S)-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]cyclopropane-1-carboxamide
CID 36635694
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]acetamide
CID 60501653
4-oxo-3-phenyl-N-(1-phenylethyl)phthalazine-1-carboxamide
CID 78583454
3-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzamide
CID 55662809
3-(3-methylphenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]propanamide
CID 55662778
N-(3-methylbutyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 2409947
5-(methoxymethyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]furan-2-carboxamide
CID 78868715

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-oxo-3-phenylphthalazine-1-carboxamide?
The IUPAC name of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-oxo-3-phenylphthalazine-1-carboxamide (CID 55662661) is N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-oxo-3-phenylphthalazine-1-carboxamide.
What is the SMILES notation for N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-oxo-3-phenylphthalazine-1-carboxamide?
The canonical SMILES for N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-oxo-3-phenylphthalazine-1-carboxamide is Cc1cccc(N2CCN(CCC(C)NC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)CC2)c1.
What is the InChIKey of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-oxo-3-phenylphthalazine-1-carboxamide?
The InChIKey is JYRLGWIWRQATOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O2/c1-22-9-8-12-25(21-22)34-19-17-33(18-20-34)16-15-23(2)31-29(36)28-26-13-6-7-14-27(26)30(37)35(32-28)24-10-4-3-5-11-24/h3-14,21,23H,15-20H2,1-2H3,(H,31,36).
What are the key properties of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-oxo-3-phenylphthalazine-1-carboxamide?
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-oxo-3-phenylphthalazine-1-carboxamide has a molecular weight of 495.63 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-oxo-3-phenylphthalazine-1-carboxamide is sourced from PubChem (CID 55662661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).