N-[7-(2-methyl-1,3-benzoxazol-7-yl)-3-oxo-1,2-dihydroinden-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide

C30H30N4O3 — CID 159069224

IUPACN-[7-(2-methyl-1,3-benzoxazol-7-yl)-3-oxo-1,2-dihydroinden-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide
SMILESCc1nc2cccc(-c3ccc(NC(=O)c4ccc(NCCN5CCCC5)cc4)c4c3CCC4=O)c2o1
InChIInChI=1S/C30H30N4O3/c1-19-32-26-6-4-5-24(29(26)37-19)22-11-13-25(28-23(22)12-14-27(28)35)33-30(36)20-7-9-21(10-8-20)31-15-18-34-16-2-3-17-34/h4-11,13,31H,2-3,12,14-18H2,1H3,(H,33,36)
InChIKeyJZKZLGKNUAFFOU-UHFFFAOYSA-N
MW494.60 g/mol
LogP5.69
Rot. Bonds7

About N-[7-(2-methyl-1,3-benzoxazol-7-yl)-3-oxo-1,2-dihydroinden-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide

N-[7-(2-methyl-1,3-benzoxazol-7-yl)-3-oxo-1,2-dihydroinden-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide (PubChem CID 159069224) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is N-[7-(2-methyl-1,3-benzoxazol-7-yl)-3-oxo-1,2-dihydroinden-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide.

Molecular Properties

Compound NameN-[7-(2-methyl-1,3-benzoxazol-7-yl)-3-oxo-1,2-dihydroinden-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide
PubChem CID159069224
Molecular FormulaC30H30N4O3
Molecular Weight494.60 g/mol
Exact Mass494.23
IUPAC NameN-[7-(2-methyl-1,3-benzoxazol-7-yl)-3-oxo-1,2-dihydroinden-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide
SMILESCc1nc2cccc(-c3ccc(NC(=O)c4ccc(NCCN5CCCC5)cc4)c4c3CCC4=O)c2o1
InChIInChI=1S/C30H30N4O3/c1-19-32-26-6-4-5-24(29(26)37-19)22-11-13-25(28-23(22)12-14-27(28)35)33-30(36)20-7-9-21(10-8-20)31-15-18-34-16-2-3-17-34/h4-11,13,31H,2-3,12,14-18H2,1H3,(H,33,36)
InChIKeyJZKZLGKNUAFFOU-UHFFFAOYSA-N
XLogP5.69
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[7-(2-methoxyphenyl)-3-oxo-1,2-dihydroinden-4-yl]-4-(2-piperidin-1-ylethylamino)benzamide
CID 157396417
N-[7-(3-amino-2-hydroxyphenyl)-3-oxo-1,2-dihydroinden-4-yl]-4-(2-morpholin-4-ylethylamino)benzamide
CID 161482084
N-(3-oxo-7-phenylsulfanyl-1,2-dihydroinden-4-yl)-4-(2-pyrrolidin-1-ylethylamino)benzamide
CID 158600607
4-(2-morpholin-4-ylethylamino)-N-(3-oxo-7-thiophen-2-yl-1,2-dihydroinden-4-yl)benzamide
CID 161302701
N-(3-oxo-7-phenyl-1,2-dihydroisoindol-4-yl)-4-(2-pyrrolidin-1-ylethylamino)benzamide
CID 122639077
N-[7-(furan-2-yl)-3-oxo-1,2-dihydroinden-4-yl]-4-(3-methoxypropylamino)benzamide
CID 147020302
N-[7-[3-methyl-5-(trifluoromethyl)anilino]-3-oxo-1,2-dihydroinden-4-yl]-4-(3-piperidin-1-ylpropylamino)benzamide
CID 160939097
N-[7-(2,3-dimethylanilino)-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide
CID 122639622
N-[3-oxo-7-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1,2-dihydroinden-4-yl]benzamide
CID 148771618
N-[7-[(3-methylphenyl)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-piperidin-1-ylethylamino)benzamide
CID 158367827
N-(7-anilino-3-oxo-1,2-dihydroisoindol-4-yl)-4-(2-piperidin-1-ylethylamino)benzamide;hydrochloride
CID 122639499
N-(7-anilino-3-oxo-1,2-dihydroinden-4-yl)-4-(2-hydroxyethylamino)benzamide
CID 160848649

Frequently Asked Questions

What is the IUPAC name of N-[7-(2-methyl-1,3-benzoxazol-7-yl)-3-oxo-1,2-dihydroinden-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide?
The IUPAC name of N-[7-(2-methyl-1,3-benzoxazol-7-yl)-3-oxo-1,2-dihydroinden-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide (CID 159069224) is N-[7-(2-methyl-1,3-benzoxazol-7-yl)-3-oxo-1,2-dihydroinden-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide.
What is the SMILES notation for N-[7-(2-methyl-1,3-benzoxazol-7-yl)-3-oxo-1,2-dihydroinden-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide?
The canonical SMILES for N-[7-(2-methyl-1,3-benzoxazol-7-yl)-3-oxo-1,2-dihydroinden-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide is Cc1nc2cccc(-c3ccc(NC(=O)c4ccc(NCCN5CCCC5)cc4)c4c3CCC4=O)c2o1.
What is the InChIKey of N-[7-(2-methyl-1,3-benzoxazol-7-yl)-3-oxo-1,2-dihydroinden-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide?
The InChIKey is JZKZLGKNUAFFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3/c1-19-32-26-6-4-5-24(29(26)37-19)22-11-13-25(28-23(22)12-14-27(28)35)33-30(36)20-7-9-21(10-8-20)31-15-18-34-16-2-3-17-34/h4-11,13,31H,2-3,12,14-18H2,1H3,(H,33,36).
What are the key properties of N-[7-(2-methyl-1,3-benzoxazol-7-yl)-3-oxo-1,2-dihydroinden-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide?
N-[7-(2-methyl-1,3-benzoxazol-7-yl)-3-oxo-1,2-dihydroinden-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide has a molecular weight of 494.60 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2-methyl-1,3-benzoxazol-7-yl)-3-oxo-1,2-dihydroinden-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide is sourced from PubChem (CID 159069224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).