(1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[cyano-(8-fluoroisoquinolin-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C27H32FN5O3 — CID 167451211

IUPAC(1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[cyano-(8-fluoroisoquinolin-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cncc3c(F)cccc13)C2(C)C)C(C)(C)C
InChIInChI=1S/C27H32FN5O3/c1-14(34)31-23(26(2,3)4)25(36)33-13-18-21(27(18,5)6)22(33)24(35)32-20(10-29)17-12-30-11-16-15(17)8-7-9-19(16)28/h7-9,11-12,18,20-23H,13H2,1-6H3,(H,31,34)(H,32,35)/t18-,20?,21-,22-,23+/m0/s1
InChIKeyPAOHUJAIVCASFM-TWNQGAOESA-N
MW493.58 g/mol
LogP3.09
Rot. Bonds5

About (1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[cyano-(8-fluoroisoquinolin-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[cyano-(8-fluoroisoquinolin-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167451211) has the molecular formula C27H32FN5O3 and a molecular weight of 493.58 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[cyano-(8-fluoroisoquinolin-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[cyano-(8-fluoroisoquinolin-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167451211
Molecular FormulaC27H32FN5O3
Molecular Weight493.58 g/mol
Exact Mass493.25
IUPAC Name(1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[cyano-(8-fluoroisoquinolin-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cncc3c(F)cccc13)C2(C)C)C(C)(C)C
InChIInChI=1S/C27H32FN5O3/c1-14(34)31-23(26(2,3)4)25(36)33-13-18-21(27(18,5)6)22(33)24(35)32-20(10-29)17-12-30-11-16-15(17)8-7-9-19(16)28/h7-9,11-12,18,20-23H,13H2,1-6H3,(H,31,34)(H,32,35)/t18-,20?,21-,22-,23+/m0/s1
InChIKeyPAOHUJAIVCASFM-TWNQGAOESA-N
XLogP3.09
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[cyano-(8-fluoroisoquinolin-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]isoquinoline-4-carboxamide
CID 71655624
US9346814, Ref Cmpd No 8
CID 78140062
US10166214, Example 90
CID 117709168
US20240336610, Example 14
CID 167451190
US20240336610, Example 22
CID 167451192
US20240336610, Example 12
CID 167451196
US20240336610, Example 29
CID 167451200
US20240336610, Example 36
CID 167993661
US20240336610, Example 7
CID 172186588
(1R,2S,5S)-N-[(1S)-2-amino-1-(7-fluoroisoquinolin-4-yl)-2-sulfanylethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 175639619
(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
(1R,2S,5S)-N-[(1S)-2-amino-1-(8-fluoroisoquinolin-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 175646728

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[cyano-(8-fluoroisoquinolin-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[cyano-(8-fluoroisoquinolin-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167451211) is (1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[cyano-(8-fluoroisoquinolin-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[cyano-(8-fluoroisoquinolin-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[cyano-(8-fluoroisoquinolin-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cncc3c(F)cccc13)C2(C)C)C(C)(C)C.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[cyano-(8-fluoroisoquinolin-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is PAOHUJAIVCASFM-TWNQGAOESA-N. The full InChI is InChI=1S/C27H32FN5O3/c1-14(34)31-23(26(2,3)4)25(36)33-13-18-21(27(18,5)6)22(33)24(35)32-20(10-29)17-12-30-11-16-15(17)8-7-9-19(16)28/h7-9,11-12,18,20-23H,13H2,1-6H3,(H,31,34)(H,32,35)/t18-,20?,21-,22-,23+/m0/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[cyano-(8-fluoroisoquinolin-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[cyano-(8-fluoroisoquinolin-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 493.58 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[cyano-(8-fluoroisoquinolin-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167451211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).