N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[3.4]octane-7-carboxamide

C29H30F3N5O3 — CID 167521327

IUPACN-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[3.4]octane-7-carboxamide
SMILESC#Cc1cccc2cncc(C(C#N)NC(=O)C3CC4(CCC4)CN3C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)c12
InChIInChI=1S/C29H30F3N5O3/c1-5-17-8-6-9-18-14-34-15-19(22(17)18)20(13-33)35-24(38)21-12-28(10-7-11-28)16-37(21)25(39)23(27(2,3)4)36-26(40)29(30,31)32/h1,6,8-9,14-15,20-21,23H,7,10-12,16H2,2-4H3,(H,35,38)(H,36,40)/t20?,21?,23-/m1/s1
InChIKeyRREYNCQKOYEVPJ-YDPRHXJPSA-N
MW553.59 g/mol
LogP3.76
Rot. Bonds5

About N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[3.4]octane-7-carboxamide

N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[3.4]octane-7-carboxamide (PubChem CID 167521327) has the molecular formula C29H30F3N5O3 and a molecular weight of 553.59 g/mol. Its IUPAC name is N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[3.4]octane-7-carboxamide.

Molecular Properties

Compound NameN-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[3.4]octane-7-carboxamide
PubChem CID167521327
Molecular FormulaC29H30F3N5O3
Molecular Weight553.59 g/mol
Exact Mass553.23
IUPAC NameN-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[3.4]octane-7-carboxamide
SMILESC#Cc1cccc2cncc(C(C#N)NC(=O)C3CC4(CCC4)CN3C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)c12
InChIInChI=1S/C29H30F3N5O3/c1-5-17-8-6-9-18-14-34-15-19(22(17)18)20(13-33)35-24(38)21-12-28(10-7-11-28)16-37(21)25(39)23(27(2,3)4)36-26(40)29(30,31)32/h1,6,8-9,14-15,20-21,23H,7,10-12,16H2,2-4H3,(H,35,38)(H,36,40)/t20?,21?,23-/m1/s1
InChIKeyRREYNCQKOYEVPJ-YDPRHXJPSA-N
XLogP3.76
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 ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[3.4]octane-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]isoquinoline-4-carboxamide
CID 71655624
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]isoquinoline-5-carboxamide
CID 71655626
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]isoquinoline-8-carboxamide
CID 71655627
US9346814, Ref Cmpd No 8
CID 78140062
US9346814, Ref Cmpd No 10
CID 78140064
US20240336610, Example 22
CID 167451192
US20240336610, Example 29
CID 167451200
US20240336610, Example 33
CID 167451211
US20240336610, Example 36
CID 167993661
(1R,2S,5S)-N-[(1S,2S)-2-amino-1-isoquinolin-4-yl-2-sulfanylethyl]-3-[(2R)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 175646725
(2S,4R)-4-[(cyclopentylacetyl)amino]-N-(isoquinolin-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide
CID 56701938
N-[1-cyclohexyl-2-[2-[5-[2-methyl-5-(trifluoromethyl)phenyl]pyridin-3-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 25066977

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[3.4]octane-7-carboxamide?
The IUPAC name of N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[3.4]octane-7-carboxamide (CID 167521327) is N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[3.4]octane-7-carboxamide.
What is the SMILES notation for N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[3.4]octane-7-carboxamide?
The canonical SMILES for N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[3.4]octane-7-carboxamide is C#Cc1cccc2cncc(C(C#N)NC(=O)C3CC4(CCC4)CN3C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)c12.
What is the InChIKey of N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[3.4]octane-7-carboxamide?
The InChIKey is RREYNCQKOYEVPJ-YDPRHXJPSA-N. The full InChI is InChI=1S/C29H30F3N5O3/c1-5-17-8-6-9-18-14-34-15-19(22(17)18)20(13-33)35-24(38)21-12-28(10-7-11-28)16-37(21)25(39)23(27(2,3)4)36-26(40)29(30,31)32/h1,6,8-9,14-15,20-21,23H,7,10-12,16H2,2-4H3,(H,35,38)(H,36,40)/t20?,21?,23-/m1/s1.
What are the key properties of N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[3.4]octane-7-carboxamide?
N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[3.4]octane-7-carboxamide has a molecular weight of 553.59 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[3.4]octane-7-carboxamide is sourced from PubChem (CID 167521327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).