(1S,7S)-N-(3,5-dichlorophenyl)-5-hydroxy-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide

C24H18Cl2N4O3 — CID 90858155

IUPAC(1S,7S)-N-(3,5-dichlorophenyl)-5-hydroxy-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)N1C[C@@H]2C[C@H]1c1c(O)n(-c3cccc4ccccc34)c(=O)n12
InChIInChI=1S/C24H18Cl2N4O3/c25-14-8-15(26)10-16(9-14)27-23(32)28-12-17-11-20(28)21-22(31)30(24(33)29(17)21)19-7-3-5-13-4-1-2-6-18(13)19/h1-10,17,20,31H,11-12H2,(H,27,32)/t17-,20-/m0/s1
InChIKeyHKORRFBKGXPGSY-PXNSSMCTSA-N
MW481.34 g/mol
LogP5.34
Rot. Bonds2

About (1S,7S)-N-(3,5-dichlorophenyl)-5-hydroxy-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide

(1S,7S)-N-(3,5-dichlorophenyl)-5-hydroxy-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide (PubChem CID 90858155) has the molecular formula C24H18Cl2N4O3 and a molecular weight of 481.34 g/mol. Its IUPAC name is (1S,7S)-N-(3,5-dichlorophenyl)-5-hydroxy-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide.

Molecular Properties

Compound Name(1S,7S)-N-(3,5-dichlorophenyl)-5-hydroxy-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide
PubChem CID90858155
Molecular FormulaC24H18Cl2N4O3
Molecular Weight481.34 g/mol
Exact Mass480.08
IUPAC Name(1S,7S)-N-(3,5-dichlorophenyl)-5-hydroxy-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)N1C[C@@H]2C[C@H]1c1c(O)n(-c3cccc4ccccc34)c(=O)n12
InChIInChI=1S/C24H18Cl2N4O3/c25-14-8-15(26)10-16(9-14)27-23(32)28-12-17-11-20(28)21-22(31)30(24(33)29(17)21)19-7-3-5-13-4-1-2-6-18(13)19/h1-10,17,20,31H,11-12H2,(H,27,32)/t17-,20-/m0/s1
InChIKeyHKORRFBKGXPGSY-PXNSSMCTSA-N
XLogP5.34
TPSA79.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.34
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,7S)-N-(3,5-dichlorophenyl)-5-hydroxy-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide?
The IUPAC name of (1S,7S)-N-(3,5-dichlorophenyl)-5-hydroxy-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide (CID 90858155) is (1S,7S)-N-(3,5-dichlorophenyl)-5-hydroxy-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide.
What is the SMILES notation for (1S,7S)-N-(3,5-dichlorophenyl)-5-hydroxy-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide?
The canonical SMILES for (1S,7S)-N-(3,5-dichlorophenyl)-5-hydroxy-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide is O=C(Nc1cc(Cl)cc(Cl)c1)N1C[C@@H]2C[C@H]1c1c(O)n(-c3cccc4ccccc34)c(=O)n12.
What is the InChIKey of (1S,7S)-N-(3,5-dichlorophenyl)-5-hydroxy-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide?
The InChIKey is HKORRFBKGXPGSY-PXNSSMCTSA-N. The full InChI is InChI=1S/C24H18Cl2N4O3/c25-14-8-15(26)10-16(9-14)27-23(32)28-12-17-11-20(28)21-22(31)30(24(33)29(17)21)19-7-3-5-13-4-1-2-6-18(13)19/h1-10,17,20,31H,11-12H2,(H,27,32)/t17-,20-/m0/s1.
What are the key properties of (1S,7S)-N-(3,5-dichlorophenyl)-5-hydroxy-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide?
(1S,7S)-N-(3,5-dichlorophenyl)-5-hydroxy-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide has a molecular weight of 481.34 g/mol, XLogP of 5.34, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-N-(3,5-dichlorophenyl)-5-hydroxy-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide is sourced from PubChem (CID 90858155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).