N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-pyridin-3-ylquinoline-4-carboxamide

C28H29N5O — CID 55335725

IUPACN-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-pyridin-3-ylquinoline-4-carboxamide
SMILESCCN1CCN(c2ccc(NC(=O)c3cc(-c4cccnc4)nc4ccccc34)c(C)c2)CC1
InChIInChI=1S/C28H29N5O/c1-3-32-13-15-33(16-14-32)22-10-11-25(20(2)17-22)31-28(34)24-18-27(21-7-6-12-29-19-21)30-26-9-5-4-8-23(24)26/h4-12,17-19H,3,13-16H2,1-2H3,(H,31,34)
InChIKeyVKRKZUWWFRWDTM-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.00
Rot. Bonds5

About N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-pyridin-3-ylquinoline-4-carboxamide

N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-pyridin-3-ylquinoline-4-carboxamide (PubChem CID 55335725) has the molecular formula C28H29N5O and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-pyridin-3-ylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-pyridin-3-ylquinoline-4-carboxamide
PubChem CID55335725
Molecular FormulaC28H29N5O
Molecular Weight451.57 g/mol
Exact Mass451.24
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-pyridin-3-ylquinoline-4-carboxamide
SMILESCCN1CCN(c2ccc(NC(=O)c3cc(-c4cccnc4)nc4ccccc34)c(C)c2)CC1
InChIInChI=1S/C28H29N5O/c1-3-32-13-15-33(16-14-32)22-10-11-25(20(2)17-22)31-28(34)24-18-27(21-7-6-12-29-19-21)30-26-9-5-4-8-23(24)26/h4-12,17-19H,3,13-16H2,1-2H3,(H,31,34)
InChIKeyVKRKZUWWFRWDTM-UHFFFAOYSA-N
XLogP5.00
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-naphthalen-1-yl-2-pyridin-3-ylquinoline-4-carboxamide
CID 25180097
N-(2,4-dimethylphenyl)-2-phenylquinoline-4-carboxamide
CID 3480982
N'-[3-(4-phenylpiperazin-1-yl)propanoyl]-2-pyridin-3-ylquinoline-4-carbohydrazide
CID 27670101
N-(2-hydroxyphenyl)-2-pyridin-3-ylquinoline-4-carboxamide
CID 39889991
N-(2-methylphenyl)-2-phenylquinoline-4-carboxamide
CID 769490
N-(4-chloro-2-methylphenyl)-2-phenylquinoline-4-carboxamide
CID 2923025
N-methyl-2-pyridin-3-ylquinoline-4-carboxamide
CID 53007972
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 39942537
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-6-methyl-1-[(4-methylphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 46636846
N-(4-hydroxyphenyl)-2-pyridin-3-ylquinoline-4-carboxamide
CID 39311131
1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-phenylurea
CID 36824225
N-(5-methyl-1,2-oxazol-3-yl)-2-pyridin-3-ylquinoline-4-carboxamide
CID 155910501

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-pyridin-3-ylquinoline-4-carboxamide?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-pyridin-3-ylquinoline-4-carboxamide (CID 55335725) is N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-pyridin-3-ylquinoline-4-carboxamide.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-pyridin-3-ylquinoline-4-carboxamide?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-pyridin-3-ylquinoline-4-carboxamide is CCN1CCN(c2ccc(NC(=O)c3cc(-c4cccnc4)nc4ccccc34)c(C)c2)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-pyridin-3-ylquinoline-4-carboxamide?
The InChIKey is VKRKZUWWFRWDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O/c1-3-32-13-15-33(16-14-32)22-10-11-25(20(2)17-22)31-28(34)24-18-27(21-7-6-12-29-19-21)30-26-9-5-4-8-23(24)26/h4-12,17-19H,3,13-16H2,1-2H3,(H,31,34).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-pyridin-3-ylquinoline-4-carboxamide?
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-pyridin-3-ylquinoline-4-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-pyridin-3-ylquinoline-4-carboxamide is sourced from PubChem (CID 55335725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).