9-(5-hydroxy-1H-inden-2-yl)-1-(3-methyl-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one

C32H28N4O2 — CID 58524983

IUPAC9-(5-hydroxy-1H-inden-2-yl)-1-(3-methyl-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one
SMILESCc1cc(-n2c(=O)ccc3cnc4ccc(C5=Cc6cc(O)ccc6C5)cc4c32)ccc1N1CCNCC1
InChIInChI=1S/C32H28N4O2/c1-20-14-26(5-8-30(20)35-12-10-33-11-13-35)36-31(38)9-4-23-19-34-29-7-3-22(18-28(29)32(23)36)24-15-21-2-6-27(37)17-25(21)16-24/h2-9,14,16-19,33,37H,10-13,15H2,1H3
InChIKeyDZANEKHTFWHQAL-UHFFFAOYSA-N
MW500.60 g/mol
LogP5.06
Rot. Bonds3

About 9-(5-hydroxy-1H-inden-2-yl)-1-(3-methyl-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one

9-(5-hydroxy-1H-inden-2-yl)-1-(3-methyl-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one (PubChem CID 58524983) has the molecular formula C32H28N4O2 and a molecular weight of 500.60 g/mol. Its IUPAC name is 9-(5-hydroxy-1H-inden-2-yl)-1-(3-methyl-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name9-(5-hydroxy-1H-inden-2-yl)-1-(3-methyl-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one
PubChem CID58524983
Molecular FormulaC32H28N4O2
Molecular Weight500.60 g/mol
Exact Mass500.22
IUPAC Name9-(5-hydroxy-1H-inden-2-yl)-1-(3-methyl-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one
SMILESCc1cc(-n2c(=O)ccc3cnc4ccc(C5=Cc6cc(O)ccc6C5)cc4c32)ccc1N1CCNCC1
InChIInChI=1S/C32H28N4O2/c1-20-14-26(5-8-30(20)35-12-10-33-11-13-35)36-31(38)9-4-23-19-34-29-7-3-22(18-28(29)32(23)36)24-15-21-2-6-27(37)17-25(21)16-24/h2-9,14,16-19,33,37H,10-13,15H2,1H3
InChIKeyDZANEKHTFWHQAL-UHFFFAOYSA-N
XLogP5.06
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-oxo-3-phenyl-1-(quinolin-5-ylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 44345931
(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-oxo-3-phenyl-1-(quinolin-3-ylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 44345944
(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-(isoquinolin-5-ylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 44346181
(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-oxo-3-phenyl-1-(quinolin-8-ylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 44346182
(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-oxo-3-phenyl-1-(quinolin-6-ylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 44346183
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-(quinolin-3-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 155536454
(2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-6-(quinolin-3-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155538528
(2S)-2-amino-N-[(4R)-1-benzoyl-6-(quinolin-3-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155551873
(2S)-N-[(4R)-1-acetyl-6-(quinolin-3-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155555052
9-(4-methoxyphenyl)-1-(4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 49780380
7-(Propyl(2-(4-(quinolin-4-yl)piperazin-1-yl)ethyl)amino)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 45486332
3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-quinolin-5-ylpropanamide
CID 127045653

Frequently Asked Questions

What is the IUPAC name of 9-(5-hydroxy-1H-inden-2-yl)-1-(3-methyl-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 9-(5-hydroxy-1H-inden-2-yl)-1-(3-methyl-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one (CID 58524983) is 9-(5-hydroxy-1H-inden-2-yl)-1-(3-methyl-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 9-(5-hydroxy-1H-inden-2-yl)-1-(3-methyl-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 9-(5-hydroxy-1H-inden-2-yl)-1-(3-methyl-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one is Cc1cc(-n2c(=O)ccc3cnc4ccc(C5=Cc6cc(O)ccc6C5)cc4c32)ccc1N1CCNCC1.
What is the InChIKey of 9-(5-hydroxy-1H-inden-2-yl)-1-(3-methyl-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one?
The InChIKey is DZANEKHTFWHQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O2/c1-20-14-26(5-8-30(20)35-12-10-33-11-13-35)36-31(38)9-4-23-19-34-29-7-3-22(18-28(29)32(23)36)24-15-21-2-6-27(37)17-25(21)16-24/h2-9,14,16-19,33,37H,10-13,15H2,1H3.
What are the key properties of 9-(5-hydroxy-1H-inden-2-yl)-1-(3-methyl-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one?
9-(5-hydroxy-1H-inden-2-yl)-1-(3-methyl-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one has a molecular weight of 500.60 g/mol, XLogP of 5.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-hydroxy-1H-inden-2-yl)-1-(3-methyl-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 58524983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).