4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide

C29H27N3O3 — CID 92895115

IUPAC4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
SMILESC=CCn1c(=O)c(=O)n(Cc2ccc(C(=O)N[C@@H]3CCCc4ccccc43)cc2)c2ccccc21
InChIInChI=1S/C29H27N3O3/c1-2-18-31-25-12-5-6-13-26(25)32(29(35)28(31)34)19-20-14-16-22(17-15-20)27(33)30-24-11-7-9-21-8-3-4-10-23(21)24/h2-6,8,10,12-17,24H,1,7,9,11,18-19H2,(H,30,33)/t24-/m1/s1
InChIKeyRFFKTPDCPNNJGK-XMMPIXPASA-N
MW465.55 g/mol
LogP4.20
Rot. Bonds6

About 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide

4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide (PubChem CID 92895115) has the molecular formula C29H27N3O3 and a molecular weight of 465.55 g/mol. Its IUPAC name is 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide.

Molecular Properties

Compound Name4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
PubChem CID92895115
Molecular FormulaC29H27N3O3
Molecular Weight465.55 g/mol
Exact Mass465.21
IUPAC Name4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
SMILESC=CCn1c(=O)c(=O)n(Cc2ccc(C(=O)N[C@@H]3CCCc4ccccc43)cc2)c2ccccc21
InChIInChI=1S/C29H27N3O3/c1-2-18-31-25-12-5-6-13-26(25)32(29(35)28(31)34)19-20-14-16-22(17-15-20)27(33)30-24-11-7-9-21-8-3-4-10-23(21)24/h2-6,8,10,12-17,24H,1,7,9,11,18-19H2,(H,30,33)/t24-/m1/s1
InChIKeyRFFKTPDCPNNJGK-XMMPIXPASA-N
XLogP4.20
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 46642561
4-[(2-oxopyrrolidin-1-yl)methyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 32745572
4-(aminomethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide;hydrochloride
CID 119263397
4-(sulfamoylmethyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 95146458
4-bromo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2450710
4-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1,4-dicarboxamide
CID 42916066
4-(2,5-dioxopyrrolidin-1-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2683079
4-[methylsulfonyl(prop-2-enyl)amino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 30398560
1-ethyl-2,3-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-4H-quinoxaline-6-carboxamide
CID 2649526
4-[(2R)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 92678114
2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4804857
4-(piperidin-1-ylsulfonylmethyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 99132083

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?
The IUPAC name of 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide (CID 92895115) is 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide.
What is the SMILES notation for 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?
The canonical SMILES for 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide is C=CCn1c(=O)c(=O)n(Cc2ccc(C(=O)N[C@@H]3CCCc4ccccc43)cc2)c2ccccc21.
What is the InChIKey of 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?
The InChIKey is RFFKTPDCPNNJGK-XMMPIXPASA-N. The full InChI is InChI=1S/C29H27N3O3/c1-2-18-31-25-12-5-6-13-26(25)32(29(35)28(31)34)19-20-14-16-22(17-15-20)27(33)30-24-11-7-9-21-8-3-4-10-23(21)24/h2-6,8,10,12-17,24H,1,7,9,11,18-19H2,(H,30,33)/t24-/m1/s1.
What are the key properties of 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?
4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide has a molecular weight of 465.55 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide is sourced from PubChem (CID 92895115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).