N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide

C23H28N4O4 — CID 8956251

IUPACN-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)c1=O
InChIInChI=1S/C23H28N4O4/c1-4-12-25-21(29)26(13-5-2)23(31)27(22(25)30)15-20(28)24-16(3)18-11-10-17-8-6-7-9-19(17)14-18/h4-5,10-11,14,16H,1-2,6-9,12-13,15H2,3H3,(H,24,28)/t16-/m1/s1
InChIKeyPIDOZBDIZNLTNQ-MRXNPFEDSA-N
MW424.50 g/mol
LogP1.30
Rot. Bonds8

About N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide

N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide (PubChem CID 8956251) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide
PubChem CID8956251
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC NameN-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)c1=O
InChIInChI=1S/C23H28N4O4/c1-4-12-25-21(29)26(13-5-2)23(31)27(22(25)30)15-20(28)24-16(3)18-11-10-17-8-6-7-9-19(17)14-18/h4-5,10-11,14,16H,1-2,6-9,12-13,15H2,3H3,(H,24,28)/t16-/m1/s1
InChIKeyPIDOZBDIZNLTNQ-MRXNPFEDSA-N
XLogP1.30
TPSA95.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 129365471
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide
CID 41135725
2-(4-methylpiperidin-1-yl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 8558028
ethyl 4-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]piperazine-1-carboxylate
CID 26553594
3-chloro-2-methyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 62727577
2-(2,6-dimethylmorpholin-4-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 18087176
2-[2-hydroxyethyl(prop-2-enyl)amino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 111423315
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 46821406
2-(4-methylphenyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 127120578
3-prop-2-enoxy-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 2225872
2-(3-cyano-1,2,4-triazol-4-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 94477310
2-(3-cyano-1,2,4-triazol-4-yl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 94477311

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide?
The IUPAC name of N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide (CID 8956251) is N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide?
The canonical SMILES for N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide is C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)c1=O.
What is the InChIKey of N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide?
The InChIKey is PIDOZBDIZNLTNQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-4-12-25-21(29)26(13-5-2)23(31)27(22(25)30)15-20(28)24-16(3)18-11-10-17-8-6-7-9-19(17)14-18/h4-5,10-11,14,16H,1-2,6-9,12-13,15H2,3H3,(H,24,28)/t16-/m1/s1.
What are the key properties of N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide?
N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide has a molecular weight of 424.50 g/mol, XLogP of 1.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide is sourced from PubChem (CID 8956251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).