(1R,2S,3S,6R,7S)-N-[cyano(isoquinolin-4-yl)methyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

C29H30F3N5O3 — CID 171526024

IUPAC(1R,2S,3S,6R,7S)-N-[cyano(isoquinolin-4-yl)methyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cncc3ccccc13)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C29H30F3N5O3/c1-28(2,3)24(36-27(40)29(30,31)32)26(39)37-14-20-15-8-9-16(10-15)22(20)23(37)25(38)35-21(11-33)19-13-34-12-17-6-4-5-7-18(17)19/h4-9,12-13,15-16,20-24H,10,14H2,1-3H3,(H,35,38)(H,36,40)/t15-,16+,20-,21?,22+,23+,24-/m1/s1
InChIKeyGDEMHXOCALKGLM-MEFZZGEPSA-N
MW553.59 g/mol
LogP3.66
Rot. Bonds5

About (1R,2S,3S,6R,7S)-N-[cyano(isoquinolin-4-yl)methyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

(1R,2S,3S,6R,7S)-N-[cyano(isoquinolin-4-yl)methyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (PubChem CID 171526024) has the molecular formula C29H30F3N5O3 and a molecular weight of 553.59 g/mol. Its IUPAC name is (1R,2S,3S,6R,7S)-N-[cyano(isoquinolin-4-yl)methyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.

Molecular Properties

Compound Name(1R,2S,3S,6R,7S)-N-[cyano(isoquinolin-4-yl)methyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
PubChem CID171526024
Molecular FormulaC29H30F3N5O3
Molecular Weight553.59 g/mol
Exact Mass553.23
IUPAC Name(1R,2S,3S,6R,7S)-N-[cyano(isoquinolin-4-yl)methyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cncc3ccccc13)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C29H30F3N5O3/c1-28(2,3)24(36-27(40)29(30,31)32)26(39)37-14-20-15-8-9-16(10-15)22(20)23(37)25(38)35-21(11-33)19-13-34-12-17-6-4-5-7-18(17)19/h4-9,12-13,15-16,20-24H,10,14H2,1-3H3,(H,35,38)(H,36,40)/t15-,16+,20-,21?,22+,23+,24-/m1/s1
InChIKeyGDEMHXOCALKGLM-MEFZZGEPSA-N
XLogP3.66
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.59
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,6R,7S)-N-[cyano(isoquinolin-4-yl)methyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6R,7S)-N-[cyano(isoquinolin-4-yl)methyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
The IUPAC name of (1R,2S,3S,6R,7S)-N-[cyano(isoquinolin-4-yl)methyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (CID 171526024) is (1R,2S,3S,6R,7S)-N-[cyano(isoquinolin-4-yl)methyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.
What is the SMILES notation for (1R,2S,3S,6R,7S)-N-[cyano(isoquinolin-4-yl)methyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
The canonical SMILES for (1R,2S,3S,6R,7S)-N-[cyano(isoquinolin-4-yl)methyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cncc3ccccc13)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1R,2S,3S,6R,7S)-N-[cyano(isoquinolin-4-yl)methyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
The InChIKey is GDEMHXOCALKGLM-MEFZZGEPSA-N. The full InChI is InChI=1S/C29H30F3N5O3/c1-28(2,3)24(36-27(40)29(30,31)32)26(39)37-14-20-15-8-9-16(10-15)22(20)23(37)25(38)35-21(11-33)19-13-34-12-17-6-4-5-7-18(17)19/h4-9,12-13,15-16,20-24H,10,14H2,1-3H3,(H,35,38)(H,36,40)/t15-,16+,20-,21?,22+,23+,24-/m1/s1.
What are the key properties of (1R,2S,3S,6R,7S)-N-[cyano(isoquinolin-4-yl)methyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
(1R,2S,3S,6R,7S)-N-[cyano(isoquinolin-4-yl)methyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide has a molecular weight of 553.59 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6R,7S)-N-[cyano(isoquinolin-4-yl)methyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is sourced from PubChem (CID 171526024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).